1-(4-ethoxy-3-methoxyphenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206066
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2ccc(c(c2)OC)OCC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O4/c1-3-30-19-9-8-14(12-20(19)29-2)21-22-16(15-6-4-5-7-17(15)25-22)13-18(26-21)23(28)24-10-11-27/h4-9,12-13,25,27H,3,10-11H2,1-2H3,(H,24,28)
• InChIKey: CDZIERPLECNEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-methoxyphenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(4-ethoxy-3-methoxyphenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164261976
• PubChem CID: 5582214

理论计算性质

• Acid pKa: 12.380629
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7178137
• LogD (pH = 7.4): 2.717815
• Log P: 2.717819
• 摩尔折射率: 113.6499 cm^3
• 极化性: 47.15548 Å^3
• 极化表面积: 96.47 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