N-methyl-2-oxo-N-(quinolin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 344820
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)N(Cc1nc3c(cc1)cccc3)C)c2
• Canonical SMILES: O=c1[nH]c2c([nH]1)ccc(c2)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C19H16N4O2/c1-23(11-14-8-6-12-4-2-3-5-15(12)20-14)18(24)13-7-9-16-17(10-13)22-19(25)21-16/h2-10H,11H2,1H3,(H2,21,22,25)
• InChIKey: UIMQXFIHCINSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-(quinolin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-(quinolin-2-ylmethyl)-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-methyl-2-oxo-N-(quinolin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.510911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4024293
• LogD (pH = 7.4): 2.4069405
• Log P: 2.4070015
• 摩尔折射率: 96.8783 cm^3
• 极化性: 36.477047 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.63
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3