1-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205671
• 分子式: C28H24FN3O3
• 平均质量: 469.5068632
• 单一同位素质量: 469.18016986
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1ccc(F)cc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)F)OC
• InChI: InChI=1S/C28H24FN3O3/c1-34-19-11-12-25(35-2)22(15-19)27-26-21(20-5-3-4-6-23(20)31-26)16-24(32-27)28(33)30-14-13-17-7-9-18(29)10-8-17/h3-12,15-16,31H,13-14H2,1-2H3,(H,30,33)
• InChIKey: JCGKLWFICIOQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164261581
• PubChem CID: 5576020

理论计算性质

• Acid pKa: 12.164486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.2069483
• LogD (pH = 7.4): 5.206943
• Log P: 5.206949
• 摩尔折射率: 132.193 cm^3
• 极化性: 53.94169 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