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

• ChemBase编号: 205032
• 分子式: C24H22BrN3O
• 平均质量: 448.35498
• 单一同位素质量: 447.09462434
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NC1CCCCC1
• Canonical SMILES: Brc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C24H22BrN3O/c25-16-8-6-7-15(13-16)22-23-19(18-11-4-5-12-20(18)27-23)14-21(28-22)24(29)26-17-9-2-1-3-10-17/h4-8,11-14,17,27H,1-3,9-10H2,(H,26,29)
• InChIKey: LFLFKJVYAQNTAI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260942
• PubChem CID: 5575522

理论计算性质

• Acid pKa: 12.357555
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.934478
• LogD (pH = 7.4): 5.9344745
• Log P: 5.9344788
• 摩尔折射率: 118.3196 cm^3
• 极化性: 48.905495 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 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