N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-indole-5-carboxamide

• ChemBase编号: 582840
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)c1cc2c([nH]cc2)cc1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C15H16N4O/c1-10-8-17-14(18-10)9-19(2)15(20)12-3-4-13-11(7-12)5-6-16-13/h3-8,16H,9H2,1-2H3,(H,17,18)
• InChIKey: SLANRJKIWLWJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-indole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-indole-5-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.994047
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.55223346
• LogD (pH = 7.4): 1.1613353
• Log P: 1.18054
• 摩尔折射率: 77.5022 cm^3
• 极化性: 30.221455 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.47
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3