N-[(3,4-dimethoxyphenyl)methyl]-4,7-dimethoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 225544
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)c1cc2c(n1C)c(OC)ccc2OC
• InChI: InChI=1S/C21H24N2O5/c1-23-15(11-14-16(25-2)8-9-18(27-4)20(14)23)21(24)22-12-13-6-7-17(26-3)19(10-13)28-5/h6-11H,12H2,1-5H3,(H,22,24)
• InChIKey: XGGNCNZYRTYOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4,7-dimethoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4,7-dimethoxy-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164281454
• PubChem CID: 71753332

理论计算性质

• Acid pKa: 16.33819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3837893
• LogD (pH = 7.4): 2.3837893
• Log P: 2.3837893
• 摩尔折射率: 106.3592 cm^3
• 极化性: 41.642277 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7
• 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