N-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 226897
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H22N2O4/c1-22-12-16(15-10-14(24-2)6-7-17(15)22)20(23)21-11-13-5-8-18(25-3)19(9-13)26-4/h5-10,12H,11H2,1-4H3,(H,21,23)
• InChIKey: OXEJTNGOAZKYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1-methylindole-3-carboxamide

登记号

• PubChem SID: 164282807
• PubChem CID: 71754044

理论计算性质

• Acid pKa: 15.326766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6214595
• LogD (pH = 7.4): 2.6214595
• Log P: 2.6214595
• 摩尔折射率: 100.0185 cm^3
• 极化性: 39.114223 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds