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

• ChemBase编号: 204811
• 分子式: C28H24FN3O2
• 平均质量: 453.5074632
• 单一同位素质量: 453.18525524
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1c(F)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C28H24FN3O2/c1-2-34-25-14-8-5-11-20(25)26-27-21(19-10-4-7-13-23(19)31-27)17-24(32-26)28(33)30-16-15-18-9-3-6-12-22(18)29/h3-14,17,31H,2,15-16H2,1H3,(H,30,33)
• InChIKey: PRTMKJUXAJSJIG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260721
• PubChem CID: 5575264

理论计算性质

• Acid pKa: 12.199198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.7214274
• LogD (pH = 7.4): 5.7214227
• Log P: 5.7214284
• 摩尔折射率: 130.4784 cm^3
• 极化性: 53.301556 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 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