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

• ChemBase编号: 398221
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(n1cncc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(n1cncc1)C)C
• InChI: InChI=1S/C19H24N4O/c1-5-17-13(3)16-9-12(2)8-15(18(16)22-17)10-21-19(24)14(4)23-7-6-20-11-23/h6-9,11,14,22H,5,10H2,1-4H3,(H,21,24)
• InChIKey: AYNNWJRGMVNUFZ-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]-2-(1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(imidazol-1-yl)propanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.447602
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5939004
• LogD (pH = 7.4): 3.057848
• Log P: 3.1140945
• 摩尔折射率: 96.6621 cm^3
• 极化性: 37.65509 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: 3.02
• LOG S: -4.14
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5