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

• ChemBase编号: 847571
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C(n1cncc1)C)C)c1ccccc1
• Canonical SMILES: O=C(C(n1cncc1)C)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-15-11-19(13-25-23(28)17(3)27-10-9-24-14-27)22-20(12-15)16(2)21(26-22)18-7-5-4-6-8-18/h4-12,14,17,26H,13H2,1-3H3,(H,25,28)
• InChIKey: NYPMDOLIOJKTJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.353124
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.439043
• LogD (pH = 7.4): 3.9029908
• Log P: 3.9592373
• 摩尔折射率: 112.0021 cm^3
• 极化性: 45.065674 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: 3.94
• LOG S: -5.28
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5