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

• ChemBase编号: 204719
• 分子式: C27H22BrN3O2
• 平均质量: 500.38648
• 单一同位素质量: 499.08953896
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H22BrN3O2/c1-33-20-11-9-17(10-12-20)13-14-29-27(32)24-16-22-21-7-2-3-8-23(21)30-26(22)25(31-24)18-5-4-6-19(28)15-18/h2-12,15-16,30H,13-14H2,1H3,(H,29,32)
• InChIKey: XZKCWVIWOOSAGJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260629
• PubChem CID: 5575188

理论计算性质

• Acid pKa: 12.359839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.9906707
• LogD (pH = 7.4): 5.9906673
• Log P: 5.990671
• 摩尔折射率: 133.1362 cm^3
• 极化性: 54.37945 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