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

• ChemBase编号: 634923
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CC(n1c(ncc1)C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CC(n1ccnc1C)C)C
• InChI: InChI=1S/C21H28N4O/c1-6-19-15(4)18-10-13(2)9-17(21(18)24-19)12-23-20(26)11-14(3)25-8-7-22-16(25)5/h7-10,14,24H,6,11-12H2,1-5H3,(H,23,26)
• InChIKey: HMXNKQMYTDKEQT-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]-3-(2-methyl-1H-imidazol-1-yl)butanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(2-methylimidazol-1-yl)butanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.867679
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3128378
• LogD (pH = 7.4): 3.0880728
• Log P: 3.3219826
• 摩尔折射率: 105.7271 cm^3
• 极化性: 41.2668 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.24
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6