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

• ChemBase编号: 204762
• 分子式: C26H19BrFN3O
• 平均质量: 488.3509632
• 单一同位素质量: 487.06955246
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H19BrFN3O/c27-18-7-4-6-17(14-18)24-25-21(20-9-1-2-10-22(20)30-25)15-23(31-24)26(32)29-12-11-16-5-3-8-19(28)13-16/h1-10,13-15,30H,11-12H2,(H,29,32)
• InChIKey: VGGUSVHIIJOLNE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260672
• PubChem CID: 5575224

理论计算性质

• Acid pKa: 12.359839
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.2910438
• LogD (pH = 7.4): 6.2910404
• Log P: 6.2910447
• 摩尔折射率: 126.8894 cm^3
• 极化性: 51.501553 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