ethyl 1-cyclohexyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate

• ChemBase编号: 250825
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: c1(c(n(c2c1cc(cc2)O)C1CCCCC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1cc(O)cc2)C1CCCCC1
• InChI: InChI=1S/C18H23NO3/c1-3-22-18(21)17-12(2)19(13-7-5-4-6-8-13)16-10-9-14(20)11-15(16)17/h9-11,13,20H,3-8H2,1-2H3
• InChIKey: CXEMQLWMAUFGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclohexyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
• IUPAC传统名: ethyl 1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate
• 别名: ethyl 1-cyclohexyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate

登记号

• CAS号: 101782-20-1
• MDL号: MFCD00408072
• PubChem SID: 164306735
• PubChem CID: 627255

理论计算性质

• Acid pKa: 9.49149
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3511915
• LogD (pH = 7.4): 4.3477535
• Log P: 4.3512354
• 摩尔折射率: 86.9599 cm^3
• 极化性: 34.411198 Å^3
• 极化表面积: 51.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 247 - 249°C
• 疏水性(logP): 5.479

产品相关信息

• 纯度: 95%