N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 821738
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O4/c1-22-16-5-4-15(24-2)10-14(16)11-17(22)20(23)21-8-7-13-3-6-18-19(9-13)26-12-25-18/h3-6,9-11H,7-8,12H2,1-2H3,(H,21,23)
• InChIKey: LTCYOLIVUNESSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.986616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7686977
• LogD (pH = 7.4): 2.768698
• Log P: 2.768698
• 摩尔折射率: 97.4915 cm^3
• 极化性: 38.38414 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.99
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5