3-[(4-methoxyphenyl)methyl]-2,8-dimethylquinolin-4-ol

• ChemBase编号: 182249
• 分子式: C19H19NO2
• 平均质量: 293.35966
• 单一同位素质量: 293.14157885
• SMILES: n1c2c(c(c(c1C)Cc1ccc(cc1)OC)O)cccc2C
• Canonical SMILES: COc1ccc(cc1)Cc1c(C)nc2c(c1O)cccc2C
• InChI: InChI=1S/C19H19NO2/c1-12-5-4-6-16-18(12)20-13(2)17(19(16)21)11-14-7-9-15(22-3)10-8-14/h4-10H,11H2,1-3H3,(H,20,21)
• InChIKey: VMSGKOYSIJPMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-2,8-dimethylquinolin-4-ol
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-2,8-dimethylquinolin-4-ol

登记号

• PubChem SID: 164238159
• PubChem CID: 927956

理论计算性质

• Acid pKa: 11.196051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.402931
• LogD (pH = 7.4): 4.406139
• Log P: 4.4062495
• 摩尔折射率: 87.7933 cm^3
• 极化性: 34.999516 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 3
• 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