N-[3-(2-chlorophenoxy)propyl]-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 319798
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(CCCOc1c(Cl)cccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(CCCOc1ccccc1Cl)C
• InChI: InChI=1S/C21H23ClN2O3/c1-23(11-6-12-27-20-8-5-4-7-17(20)22)21(25)19-14-15-13-16(26-3)9-10-18(15)24(19)2/h4-5,7-10,13-14H,6,11-12H2,1-3H3
• InChIKey: XELKMXXZCGVKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-chlorophenoxy)propyl]-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[3-(2-chlorophenoxy)propyl]-5-methoxy-N,1-dimethylindole-2-carboxamide
• 别名: N-[3-(2-chlorophenoxy)propyl]-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.66406
• LogD (pH = 7.4): 3.66406
• Log P: 3.66406
• 摩尔折射率: 107.4761 cm^3
• 极化性: 42.165176 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.67
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7