5-chloro-N-[2-(dimethylamino)ethyl]-N-ethyl-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 315574
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl)CCN(C)C
• InChI: InChI=1S/C21H24ClN3O/c1-4-25(13-12-24(2)3)21(26)20-19(15-8-6-5-7-9-15)17-14-16(22)10-11-18(17)23-20/h5-11,14,23H,4,12-13H2,1-3H3
• InChIKey: SWEYCGIHHMWSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(dimethylamino)ethyl]-N-ethyl-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(dimethylamino)ethyl]-N-ethyl-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[2-(dimethylamino)ethyl]-N-ethyl-3-phenyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.278908
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0624342
• LogD (pH = 7.4): 2.8178146
• Log P: 3.916724
• 摩尔折射率: 108.6025 cm^3
• 极化性: 43.82165 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 2.92
• LOG S: -4.39
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6