N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 754913
• 分子式: C21H16N6O2
• 平均质量: 384.39074
• 单一同位素质量: 384.13347378
• SMILES: n1(c2c(CNC(=O)c3cc4[nH]c(=O)[nH]c4cc3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C21H16N6O2/c28-20(13-7-8-15-17(10-13)26-21(29)25-15)23-11-14-4-3-9-22-19(14)27-12-24-16-5-1-2-6-18(16)27/h1-10,12H,11H2,(H,23,28)(H2,25,26,29)
• InChIKey: VDHOUYHGFMOFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.50837
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3442163
• LogD (pH = 7.4): 2.4866452
• Log P: 2.4888766
• 摩尔折射率: 120.6432 cm^3
• 极化性: 41.04242 Å^3
• 极化表面积: 100.94 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: 3
• Log P: 1.97
• LOG S: -3.69
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 4