N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(1H-indol-3-yl)acetamide

• ChemBase编号: 413069
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H20N4O2/c1-23-17-8-7-13(9-18(17)24(2)20(23)26)11-22-19(25)10-14-12-21-16-6-4-3-5-15(14)16/h3-9,12,21H,10-11H2,1-2H3,(H,22,25)
• InChIKey: SLNNUSDHKFRCLM-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-(1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-(1H-indol-3-yl)acetamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.308273
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.113125
• LogD (pH = 7.4): 2.113125
• Log P: 2.113125
• 摩尔折射率: 99.9522 cm^3
• 极化性: 38.96642 Å^3
• 极化表面积: 68.44 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: 2
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 71.82 Å^2
• 可自由旋转的化学键: 4