N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 458286
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c(nc2c(c1)CCC2)OC)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H22N4O3/c1-23-16-8-7-12(9-17(16)24(2)20(23)26)11-21-18(25)14-10-13-5-4-6-15(13)22-19(14)27-3/h7-10H,4-6,11H2,1-3H3,(H,21,25)
• InChIKey: KPAKVFUIAWNGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.389332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.134369
• LogD (pH = 7.4): 2.1349058
• Log P: 2.134913
• 摩尔折射率: 101.8915 cm^3
• 极化性: 37.999413 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.39
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4