3-(2-methyl-1H-indol-1-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}propanamide

• ChemBase编号: 497572
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C20H26N4O/c1-15(2)13-23-14-21-11-18(23)12-22-20(25)8-9-24-16(3)10-17-6-4-5-7-19(17)24/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H,22,25)
• InChIKey: SDGZXLVVIDALJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2-methylindol-1-yl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}propanamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.756413
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.145673
• LogD (pH = 7.4): 2.588427
• Log P: 2.620958
• 摩尔折射率: 100.7796 cm^3
• 极化性: 39.579037 Å^3
• 极化表面积: 51.85 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: 1
• Log P: 3.42
• LOG S: -4.59
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7