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

• ChemBase编号: 206408
• 分子式: C29H26FN3O3
• 平均质量: 483.5334432
• 单一同位素质量: 483.19581993
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C29H26FN3O3/c1-3-36-25-13-12-19(16-26(25)35-2)27-28-21(20-9-5-7-11-23(20)32-28)17-24(33-27)29(34)31-15-14-18-8-4-6-10-22(18)30/h4-13,16-17,32H,3,14-15H2,1-2H3,(H,31,34)
• InChIKey: ZFFZIRWIOFOOJD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262318
• PubChem CID: 5576195

理论计算性质

• Acid pKa: 12.3821745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.5637517
• LogD (pH = 7.4): 5.563753
• Log P: 5.5637574
• 摩尔折射率: 136.9416 cm^3
• 极化性: 55.7823 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds