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2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
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ChemBase ID:
341429
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Molecular Formular:
C25H27F2N5O3
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Molecular Mass:
483.5103864
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Monoisotopic Mass:
483.20819619
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SMILES and InChIs
SMILES:
C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)c1c(F)cccc1
Canonical SMILES:
CN(CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)c1ccccc1F)C
InChI:
InChI=1S/C25H27F2N5O3/c1-30(2)10-11-32-23(34)14-25(24(32)35,17-6-4-5-7-18(17)27)13-22(33)31(3)15-21-28-19-9-8-16(26)12-20(19)29-21/h4-9,12H,10-11,13-15H2,1-3H3,(H,28,29)
InChIKey:
PHMZRJAVICTIRZ-UHFFFAOYSA-N
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Cite this record
CBID:341429 http://www.chembase.cn/molecule-341429.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
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IUPAC Traditional name
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2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
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Synonyms
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2-[1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylacetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.070489
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.4294732
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LogD (pH = 7.4)
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0.4648103
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Log P
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1.6156917
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Molar Refractivity
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125.5326 cm3
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Polarizability
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48.979023 Å3
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Polar Surface Area
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89.61 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.53
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LOG S
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-4.32
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Polar Surface Area
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89.61 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent