N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 426465
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H22N4O2/c1-13-23-17-9-14(5-7-19(17)24(13)2)12-22-21(26)20-11-15-10-16(27-4)6-8-18(15)25(20)3/h5-11H,12H2,1-4H3,(H,22,26)
• InChIKey: NAAIVRPNXBJUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.927288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8307897
• LogD (pH = 7.4): 2.4678495
• Log P: 2.4898021
• 摩尔折射率: 105.2175 cm^3
• 极化性: 41.9457 Å^3
• 极化表面积: 61.08 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.16
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4