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

• ChemBase编号: 207311
• 分子式: C28H24FN3O3
• 平均质量: 469.5068632
• 单一同位素质量: 469.18016986
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C28H24FN3O3/c1-3-35-24-13-10-18(14-25(24)34-2)26-27-21(20-6-4-5-7-22(20)31-27)15-23(32-26)28(33)30-16-17-8-11-19(29)12-9-17/h4-15,31H,3,16H2,1-2H3,(H,30,33)
• InChIKey: GIBASBUQPQOHGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263221
• PubChem CID: 5577120

理论计算性质

• Acid pKa: 12.378965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.2750907
• LogD (pH = 7.4): 5.275092
• Log P: 5.275096
• 摩尔折射率: 132.1866 cm^3
• 极化性: 53.934418 Å^3
• 极化表面积: 76.24 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