1-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 208937
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c12c(nc(C(=O)NC3CCC(CC3)C)cc1c1c([nH]2)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCC(CC1)C)OC
• InChI: InChI=1S/C27H29N3O3/c1-16-8-10-17(11-9-16)28-27(31)23-15-20-19-6-4-5-7-22(19)29-25(20)26(30-23)21-14-18(32-2)12-13-24(21)33-3/h4-7,12-17,29H,8-11H2,1-3H3,(H,28,31)
• InChIKey: OPBBAQRHZIKWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164264847
• PubChem CID: 6216674

理论计算性质

• LogD (pH = 5.5): 5.137402
• LogD (pH = 7.4): 5.1373963
• Log P: 5.1374025
• 摩尔折射率: 128.1718 cm^3
• 极化性: 53.229294 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 12.1621895
• 质子受体: 4
• 质子供体: 2

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds