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

• ChemBase编号: 594594
• 分子式: C22H26ClN3O
• 平均质量: 383.91434
• 单一同位素质量: 383.17644015
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C(CN(C)C)C)Cl)c1ccccc1
• Canonical SMILES: CN(CC(C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1)C)C
• InChI: InChI=1S/C22H26ClN3O/c1-14(13-26(3)4)22(27)24-12-17-10-18(23)11-19-15(2)20(25-21(17)19)16-8-6-5-7-9-16/h5-11,14,25H,12-13H2,1-4H3,(H,24,27)
• InChIKey: DJTWZUKXBHFTOG-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]-3-(dimethylamino)-2-methylpropanamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(dimethylamino)-2-methylpropanamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(dimethylamino)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.147106
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.015339
• LogD (pH = 7.4): 2.3753288
• Log P: 4.3728127
• 摩尔折射率: 112.6243 cm^3
• 极化性: 45.786015 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.32
• LOG S: -5.69
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6