2-oxo-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 342447
• 分子式: C21H17N5O3
• 平均质量: 387.39138
• 单一同位素质量: 387.13313943
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)Nc1c(C(=O)NCc3ncccc3)cccc1)c2
• Canonical SMILES: O=c1[nH]c2c([nH]1)ccc(c2)C(=O)Nc1ccccc1C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H17N5O3/c27-19(13-8-9-17-18(11-13)26-21(29)25-17)24-16-7-2-1-6-15(16)20(28)23-12-14-5-3-4-10-22-14/h1-11H,12H2,(H,23,28)(H,24,27)(H2,25,26,29)
• InChIKey: OGDBQMCBUPCDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-oxo-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: 2-oxo-N-(2-{[(pyridin-2-ylmethyl)amino]carbonyl}phenyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.34987
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.5319133
• LogD (pH = 7.4): 2.549647
• Log P: 2.5498831
• 摩尔折射率: 111.4369 cm^3
• 极化性: 39.756744 Å^3
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.82
• LOG S: -2.28
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 5