[2-(2-fluoro-6-methoxyphenyl)-8-methylquinolin-3-yl]methanol

• ChemBase编号: 370900
• 分子式: C18H16FNO2
• 平均质量: 297.3235432
• 单一同位素质量: 297.11650698
• SMILES: c1(nc2c(cc1CO)cccc2C)c1c(F)cccc1OC
• Canonical SMILES: OCc1cc2cccc(c2nc1c1c(F)cccc1OC)C
• InChI: InChI=1S/C18H16FNO2/c1-11-5-3-6-12-9-13(10-21)18(20-17(11)12)16-14(19)7-4-8-15(16)22-2/h3-9,21H,10H2,1-2H3
• InChIKey: GVDNGUAAAZSAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-fluoro-6-methoxyphenyl)-8-methylquinolin-3-yl]methanol
• IUPAC传统名: [2-(2-fluoro-6-methoxyphenyl)-8-methylquinolin-3-yl]methanol
• 别名: [2-(2-fluoro-6-methoxyphenyl)-8-methylquinolin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.952897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8950179
• LogD (pH = 7.4): 3.8950777
• Log P: 3.8950784
• 摩尔折射率: 83.2802 cm^3
• 极化性: 34.313953 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.27
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 3