N-cyclohexyl-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 204558
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NC1CCCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C27H29N3O4/c1-32-22-13-16(14-23(33-2)26(22)34-3)24-25-19(18-11-7-8-12-20(18)29-25)15-21(30-24)27(31)28-17-9-5-4-6-10-17/h7-8,11-15,17,29H,4-6,9-10H2,1-3H3,(H,28,31)
• InChIKey: PKFHHOMWBPKTET-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260468
• PubChem CID: 5574963

理论计算性质

• Acid pKa: 12.349983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.692708
• LogD (pH = 7.4): 4.692708
• Log P: 4.6927123
• 摩尔折射率: 130.0864 cm^3
• 极化性: 53.862854 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds