N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 342623
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c12n(ccc2ccc(c1)C(=O)NCc1c(n2cncc2)cccc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C20H18N4O/c1-23-10-8-15-6-7-16(12-19(15)23)20(25)22-13-17-4-2-3-5-18(17)24-11-9-21-14-24/h2-12,14H,13H2,1H3,(H,22,25)
• InChIKey: CUHUREIVMDCZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-1-methylindole-6-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.951962
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.382822
• LogD (pH = 7.4): 2.8252645
• Log P: 2.857638
• 摩尔折射率: 108.5773 cm^3
• 极化性: 38.691654 Å^3
• 极化表面积: 51.85 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: 1
• Log P: 3.03
• LOG S: -4.2
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4