[2-(4-methanesulfonylphenyl)-8-methylquinolin-3-yl]methanol

• ChemBase编号: 405108
• 分子式: C18H17NO3S
• 平均质量: 327.39748
• 单一同位素质量: 327.09291441
• SMILES: n1c(c(cc2c1c(ccc2)C)CO)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: OCc1cc2cccc(c2nc1c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H17NO3S/c1-12-4-3-5-14-10-15(11-20)18(19-17(12)14)13-6-8-16(9-7-13)23(2,21)22/h3-10,20H,11H2,1-2H3
• InChIKey: JZMKNSTWQMMWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methanesulfonylphenyl)-8-methylquinolin-3-yl]methanol
• IUPAC传统名: [2-(4-methanesulfonylphenyl)-8-methylquinolin-3-yl]methanol
• 别名: {8-methyl-2-[4-(methylsulfonyl)phenyl]quinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.990539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7476692
• LogD (pH = 7.4): 2.7503223
• Log P: 2.7503564
• 摩尔折射率: 90.6042 cm^3
• 极化性: 38.128746 Å^3
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.74
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 3