N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(dimethylamino)propanamide

• ChemBase编号: 614276
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C(N(C)C)C)Cl)c1ccccc1
• Canonical SMILES: CN(C(C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1)C)C
• InChI: InChI=1S/C21H24ClN3O/c1-13-18-11-17(22)10-16(12-23-21(26)14(2)25(3)4)20(18)24-19(13)15-8-6-5-7-9-15/h5-11,14,24H,12H2,1-4H3,(H,23,26)
• InChIKey: VKRKCKYMKRYNNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.932772
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8798496
• LogD (pH = 7.4): 3.6117516
• Log P: 4.161578
• 摩尔折射率: 107.8443 cm^3
• 极化性: 43.939354 Å^3
• 极化表面积: 48.13 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: 4.48
• LOG S: -5.72
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5