N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 857313
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H20N4O/c1-12-9-18-16(19-12)11-21(3)17(22)8-13-10-20(2)15-7-5-4-6-14(13)15/h4-7,9-10H,8,11H2,1-3H3,(H,18,19)
• InChIKey: CNBRDBFLVQKVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(1-methylindol-3-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(1-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.999558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7558986
• LogD (pH = 7.4): 1.3651657
• Log P: 1.3843814
• 摩尔折射率: 86.4503 cm^3
• 极化性: 34.04635 Å^3
• 极化表面积: 53.92 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: 1.4
• LOG S: -2.56
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4