N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-indole-3-carboxamide

• ChemBase编号: 218728
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C19H20N2O3/c1-23-17-8-7-13(11-18(17)24-2)9-10-20-19(22)15-12-21-16-6-4-3-5-14(15)16/h3-8,11-12,21H,9-10H2,1-2H3,(H,20,22)
• InChIKey: ODKYLYWWBHXMRV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274638
• PubChem CID: 16408679

理论计算性质

• Acid pKa: 12.418584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8441157
• LogD (pH = 7.4): 2.844112
• Log P: 2.844116
• 摩尔折射率: 93.4136 cm^3
• 极化性: 36.688828 Å^3
• 极化表面积: 63.35 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