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

• ChemBase编号: 205536
• 分子式: C29H27N3O4
• 平均质量: 481.54238
• 单一同位素质量: 481.20015636
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C29H27N3O4/c1-3-36-25-14-13-19(15-26(25)35-2)27-28-21(20-11-7-8-12-22(20)31-28)16-23(32-27)29(34)30-17-24(33)18-9-5-4-6-10-18/h4-16,24,31,33H,3,17H2,1-2H3,(H,30,34)
• InChIKey: KDRNCDPMMALGRQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261446
• PubChem CID: 5913754

理论计算性质

• Acid pKa: 12.372299
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.5020537
• LogD (pH = 7.4): 4.502055
• Log P: 4.5020595
• 摩尔折射率: 137.9327 cm^3
• 极化性: 56.782978 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 8
• 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