N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 584208
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(CCOc1c(Cl)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1cc2c(n1C)c(C)ccc2)CCOc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O2/c1-4-24(12-13-26-19-11-6-5-10-17(19)22)21(25)18-14-16-9-7-8-15(2)20(16)23(18)3/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: RDCYYJLAVJGHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-1,7-dimethylindole-2-carboxamide
• 别名: N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-1,7-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): 4.632001
• LogD (pH = 7.4): 4.632001
• Log P: 4.632001
• 摩尔折射率: 105.9373 cm^3
• 极化性: 41.417572 Å^3
• 极化表面积: 34.47 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: 0
• Log P: 3.84
• LOG S: -5.18
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6