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

• ChemBase编号: 205555
• 分子式: C26H19ClFN3O
• 平均质量: 443.8999632
• 单一同位素质量: 443.12006814
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Cl)ccc1)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: Clc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C26H19ClFN3O/c27-18-8-5-7-17(14-18)24-25-20(19-9-2-4-11-22(19)30-25)15-23(31-24)26(32)29-13-12-16-6-1-3-10-21(16)28/h1-11,14-15,30H,12-13H2,(H,29,32)
• InChIKey: WXSYELCTLHFJDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261465
• PubChem CID: 6111535

理论计算性质

• Acid pKa: 12.354827
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.1263356
• LogD (pH = 7.4): 6.1263323
• Log P: 6.1263366
• 摩尔折射率: 124.0714 cm^3
• 极化性: 50.772198 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 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