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N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
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ChemBase ID:
340606
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Molecular Formular:
C25H32N4O3
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Molecular Mass:
436.54658
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Monoisotopic Mass:
436.2474409
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SMILES and InChIs
SMILES:
c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)NCCc1nc2c([nH]1)cccc2
Canonical SMILES:
COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCCc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C25H32N4O3/c1-17-15-22(30)24(21(29(17)13-14-32-2)16-18-7-3-4-8-18)25(31)26-12-11-23-27-19-9-5-6-10-20(19)28-23/h5-6,9-10,15,18H,3-4,7-8,11-14,16H2,1-2H3,(H,26,31)(H,27,28)
InChIKey:
MXCLSCHQTGBJHC-UHFFFAOYSA-N
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Cite this record
CBID:340606 http://www.chembase.cn/molecule-340606.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
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IUPAC Traditional name
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N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxopyridine-3-carboxamide
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Synonyms
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N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide
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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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11.805686
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.7916715
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LogD (pH = 7.4)
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3.0145323
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Log P
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3.018378
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Molar Refractivity
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127.0089 cm3
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Polarizability
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48.960682 Å3
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Polar Surface Area
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87.32 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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2.2
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LOG S
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-6.01
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Polar Surface Area
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89.01 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent