3-[(4-methoxyphenyl)methyl]-2-methyl-6-(3-methylbutoxy)quinolin-4-ol

• ChemBase编号: 184068
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: c1(c(c2c(nc1C)ccc(c2)OCCC(C)C)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1c(C)nc2c(c1O)cc(cc2)OCCC(C)C
• InChI: InChI=1S/C23H27NO3/c1-15(2)11-12-27-19-9-10-22-21(14-19)23(25)20(16(3)24-22)13-17-5-7-18(26-4)8-6-17/h5-10,14-15H,11-13H2,1-4H3,(H,24,25)
• InChIKey: OYGKEEMEHWXTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-2-methyl-6-(3-methylbutoxy)quinolin-4-ol
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-2-methyl-6-(3-methylbutoxy)quinolin-4-ol

登记号

• PubChem SID: 164239978
• PubChem CID: 1778800

理论计算性质

• Acid pKa: 11.088211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.342394
• LogD (pH = 7.4): 5.34594
• Log P: 5.346075
• 摩尔折射率: 107.6375 cm^3
• 极化性: 43.10136 Å^3
• 极化表面积: 51.58 Å^2
• 可自由旋转的化学键: 7
• 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