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N-(cyclopropylmethyl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-propyl-1H-1,3-benzodiazole-5-carboxamide
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ChemBase ID:
320679
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Molecular Formular:
C26H32N4O3
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Molecular Mass:
448.55728
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Monoisotopic Mass:
448.2474409
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SMILES and InChIs
SMILES:
c12ncn(c1c(NC(=O)COC)cc(C(=O)N(CC1CC1)CCC)c2)CCc1ccccc1
Canonical SMILES:
COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(CC1CC1)CCC
InChI:
InChI=1S/C26H32N4O3/c1-3-12-29(16-20-9-10-20)26(32)21-14-22-25(23(15-21)28-24(31)17-33-2)30(18-27-22)13-11-19-7-5-4-6-8-19/h4-8,14-15,18,20H,3,9-13,16-17H2,1-2H3,(H,28,31)
InChIKey:
UDXZFHDXDLNRGU-UHFFFAOYSA-N
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Cite this record
CBID:320679 http://www.chembase.cn/molecule-320679.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(cyclopropylmethyl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-propyl-1H-1,3-benzodiazole-5-carboxamide
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IUPAC Traditional name
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N-(cyclopropylmethyl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-propyl-1,3-benzodiazole-5-carboxamide
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Synonyms
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N-(cyclopropylmethyl)-7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-N-propyl-1H-benzimidazole-5-carboxamide
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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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11.525544
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.4350972
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LogD (pH = 7.4)
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3.5165958
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Log P
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3.5178032
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Molar Refractivity
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130.6356 cm3
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Polarizability
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50.17722 Å3
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Polar Surface Area
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76.46 Å2
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Rotatable Bonds
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11
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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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3.8
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LOG S
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-5.38
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Polar Surface Area
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76.46 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