6-ethoxy-3-[(4-methoxyphenyl)methyl]-2-methylquinolin-4-ol

• ChemBase编号: 183132
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: c1(c(c2c(nc1C)ccc(c2)OCC)O)Cc1ccc(cc1)OC
• Canonical SMILES: CCOc1ccc2c(c1)c(O)c(c(n2)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H21NO3/c1-4-24-16-9-10-19-18(12-16)20(22)17(13(2)21-19)11-14-5-7-15(23-3)8-6-14/h5-10,12H,4,11H2,1-3H3,(H,21,22)
• InChIKey: OFPQBTQZTGQBJY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239042
• PubChem CID: 928225

理论计算性质

• Acid pKa: 11.088805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.088282
• LogD (pH = 7.4): 4.09183
• Log P: 4.0919647
• 摩尔折射率: 93.9639 cm^3
• 极化性: 37.5639 Å^3
• 极化表面积: 51.58 Å^2
• 可自由旋转的化学键: 5
• 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