N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)butanamide

• ChemBase编号: 556076
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCCn1c(ncc1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H26N4O/c1-4-18-14(2)17-12-16(7-8-19(17)23-18)13-22-20(25)6-5-10-24-11-9-21-15(24)3/h7-9,11-12,23H,4-6,10,13H2,1-3H3,(H,22,25)
• InChIKey: RNHQADVAIPGEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)butanamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.852665
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.667738
• LogD (pH = 7.4): 2.4355807
• Log P: 2.6806476
• 摩尔折射率: 101.0221 cm^3
• 极化性: 39.50113 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.63
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7