1-(2-chlorophenyl)-N-cyclohexyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 207025
• 分子式: C24H22ClN3O
• 平均质量: 403.90398
• 单一同位素质量: 403.14514002
• SMILES: c12c(nc(C(=O)NC3CCCCC3)cc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2)NC1CCCCC1
• InChI: InChI=1S/C24H22ClN3O/c25-19-12-6-4-11-17(19)22-23-18(16-10-5-7-13-20(16)27-23)14-21(28-22)24(29)26-15-8-2-1-3-9-15/h4-7,10-15,27H,1-3,8-9H2,(H,26,29)
• InChIKey: YUEHPTLSSKODLR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262935
• PubChem CID: 5576783

理论计算性质

• Acid pKa: 12.231795
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.76977
• LogD (pH = 7.4): 5.7697654
• Log P: 5.7697706
• 摩尔折射率: 115.5016 cm^3
• 极化性: 48.233574 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: Rare Derivatives of Natural Compounds