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

• ChemBase编号: 209251
• 分子式: C27H22FN3O2
• 平均质量: 439.4808832
• 单一同位素质量: 439.16960518
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C27H22FN3O2/c1-33-20-12-8-18(9-13-20)25-26-22(21-4-2-3-5-23(21)30-26)16-24(31-25)27(32)29-15-14-17-6-10-19(28)11-7-17/h2-13,16,30H,14-15H2,1H3,(H,29,32)
• InChIKey: KZVSNMPPKHTGNY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265161
• PubChem CID: 5578397

理论计算性质

• Acid pKa: 12.412929
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.364614
• LogD (pH = 7.4): 5.364617
• Log P: 5.3646207
• 摩尔折射率: 125.7298 cm^3
• 极化性: 51.44783 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 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