N-[2-(4-chlorophenyl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 680026
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H19ClN2O2/c1-22-17-8-7-16(24-2)11-14(17)12-18(22)19(23)21-10-9-13-3-5-15(20)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)
• InChIKey: WVNIAWWYXFAZOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.986616
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.749509
• LogD (pH = 7.4): 3.749509
• Log P: 3.749509
• 摩尔折射率: 96.5294 cm^3
• 极化性: 37.784225 Å^3
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.55
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 5