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

• ChemBase编号: 222824
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c12ccn(c1cccc2C(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)c2cccc3c2ccn3C)ccc1OC
• InChI: InChI=1S/C19H20N2O3/c1-21-10-9-14-15(5-4-6-16(14)21)19(22)20-12-13-7-8-17(23-2)18(11-13)24-3/h4-11H,12H2,1-3H3,(H,20,22)
• InChIKey: ORDLYULQYROLKN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278734
• PubChem CID: 45490502

理论计算性质

• Acid pKa: 15.314233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7791307
• LogD (pH = 7.4): 2.7791307
• Log P: 2.779131
• 摩尔折射率: 93.5553 cm^3
• 极化性: 36.602116 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 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