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

• ChemBase编号: 548114
• 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)CCn1c(ncc1)CC)C
• Canonical SMILES: CCc1nccn1CCC(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C21H28N4O/c1-5-18-15(4)17-12-14(3)11-16(21(17)24-18)13-23-20(26)7-9-25-10-8-22-19(25)6-2/h8,10-12,24H,5-7,9,13H2,1-4H3,(H,23,26)
• InChIKey: BYRAZNJTVFEFHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.870315
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6119885
• LogD (pH = 7.4): 3.4090033
• Log P: 3.6059434
• 摩尔折射率: 105.9352 cm^3
• 极化性: 41.266575 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: 3.07
• LOG S: -4.39
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7