N,1-dimethyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-indole-6-carboxamide

• ChemBase编号: 709891
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1cc2n(ccc2cc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(C)cc2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H20N4O/c1-22-11-10-14-8-9-15(12-18(14)22)20(25)23(2)13-19-21-16-6-4-5-7-17(16)24(19)3/h4-12H,13H2,1-3H3
• InChIKey: SIWONWRBLCAAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-indole-6-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]indole-6-carboxamide
• 别名: N,1-dimethyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1H-indole-6-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -5.01

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.80798
• LogD (pH = 7.4): 2.8999302
• Log P: 2.9012501
• 摩尔折射率: 98.6598 cm^3
• 极化性: 39.540573 Å^3
• 极化表面积: 43.06 Å^2