N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 426194
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1c(c2ncc[nH]2)cccc1)C)C
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H20N4O/c1-13-14(2)25-19-8-7-15(11-18(13)19)12-24-21(26)17-6-4-3-5-16(17)20-22-9-10-23-20/h3-11,25H,12H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: UZTVEDFUGOQFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1H-imidazol-2-yl)benzamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.3553505
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.923926
• LogD (pH = 7.4): 3.4710994
• Log P: 3.49008
• 摩尔折射率: 113.9795 cm^3
• 极化性: 40.451294 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 2.9
• LOG S: -4.19
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4