N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 431371
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(n1c(ncc1)C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(n1ccnc1C)C)C
• InChI: InChI=1S/C20H26N4O/c1-6-18-13(3)17-10-12(2)9-16(19(17)23-18)11-22-20(25)14(4)24-8-7-21-15(24)5/h7-10,14,23H,6,11H2,1-5H3,(H,22,25)
• InChIKey: WQVOVGQWZKIWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-methylimidazol-1-yl)propanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.500169
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2376325
• LogD (pH = 7.4): 3.0279524
• Log P: 3.2371593
• 摩尔折射率: 101.1028 cm^3
• 极化性: 39.420895 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.07
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5