5-[5-(methanesulfonylmethyl)pyridin-2-yl]-2-methylquinoline

• ChemBase编号: 574176
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: S(=O)(=O)(Cc1cnc(c2c3c(nc(cc3)C)ccc2)cc1)C
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C17H16N2O2S/c1-12-6-8-15-14(4-3-5-17(15)19-12)16-9-7-13(10-18-16)11-22(2,20)21/h3-10H,11H2,1-2H3
• InChIKey: YIGVXOAAVUWXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(methanesulfonylmethyl)pyridin-2-yl]-2-methylquinoline
• IUPAC传统名: 5-[5-(methanesulfonylmethyl)pyridin-2-yl]-2-methylquinoline
• 别名: 2-methyl-5-{5-[(methylsulfonyl)methyl]pyridin-2-yl}quinoline

理论计算性质

JChem

• Acid pKa: 17.948298
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5747
• LogD (pH = 7.4): 1.6786379
• Log P: 1.6801187
• 摩尔折射率: 86.1827 cm^3
• 极化性: 36.65861 Å^3
• 极化表面积: 59.92 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: 0
• Log P: 1.43
• LOG S: -2.7
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 3