4,7-dimethoxy-N-[(4-methoxyphenyl)methyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 225711
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc2c(n1C)c(OC)ccc2OC
• InChI: InChI=1S/C20H22N2O4/c1-22-16(11-15-17(25-3)9-10-18(26-4)19(15)22)20(23)21-12-13-5-7-14(24-2)8-6-13/h5-11H,12H2,1-4H3,(H,21,23)
• InChIKey: GMVITYULVLCTDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7-dimethoxy-N-[(4-methoxyphenyl)methyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 4,7-dimethoxy-N-[(4-methoxyphenyl)methyl]-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164281621
• PubChem CID: 71753488

理论计算性质

• Acid pKa: 16.357258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5414605
• LogD (pH = 7.4): 2.5414608
• Log P: 2.5414608
• 摩尔折射率: 99.896 cm^3
• 极化性: 39.122093 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