7-chloro-N-[1-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 642244
• 分子式: C20H21ClN2O2
• 平均质量: 356.84594
• 单一同位素质量: 356.1291556
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1cc2c(n1C)c(Cl)ccc2)C)C
• InChI: InChI=1S/C20H21ClN2O2/c1-13(14-7-5-9-16(11-14)25-4)22(2)20(24)18-12-15-8-6-10-17(21)19(15)23(18)3/h5-13H,1-4H3
• InChIKey: TYRLJNBOQKOHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[1-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: 7-chloro-N-[1-(3-methoxyphenyl)ethyl]-N,1-dimethylindole-2-carboxamide
• 别名: 7-chloro-N-[1-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.101099
• LogD (pH = 7.4): 4.101099
• Log P: 4.101099
• 摩尔折射率: 101.0899 cm^3
• 极化性: 39.648396 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.38
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4