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

• ChemBase编号: 206625
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NC1CCCCC1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C27H29N3O3/c1-3-33-23-14-13-17(15-24(23)32-2)25-26-20(19-11-7-8-12-21(19)29-26)16-22(30-25)27(31)28-18-9-5-4-6-10-18/h7-8,11-16,18,29H,3-6,9-10H2,1-2H3,(H,28,31)
• InChIKey: WFVCCDNZSAOKJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262535
• PubChem CID: 5576347

理论计算性质

• Acid pKa: 12.379893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.207186
• LogD (pH = 7.4): 5.2071877
• Log P: 5.2071915
• 摩尔折射率: 128.3718 cm^3
• 极化性: 53.224056 Å^3
• 极化表面积: 76.24 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