N-{[4-(3-methylpyridin-4-yl)phenyl]methyl}methanesulfonamide

• ChemBase编号: 705636
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: S(=O)(=O)(NCc1ccc(c2c(cncc2)C)cc1)C
• Canonical SMILES: Cc1cnccc1c1ccc(cc1)CNS(=O)(=O)C
• InChI: InChI=1S/C14H16N2O2S/c1-11-9-15-8-7-14(11)13-5-3-12(4-6-13)10-16-19(2,17)18/h3-9,16H,10H2,1-2H3
• InChIKey: APZQQQSRGBSPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methylpyridin-4-yl)phenyl]methyl}methanesulfonamide
• IUPAC传统名: N-{[4-(3-methylpyridin-4-yl)phenyl]methyl}methanesulfonamide
• 别名: N-[4-(3-methylpyridin-4-yl)benzyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.346042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0647969
• LogD (pH = 7.4): 1.3500129
• Log P: 1.355874
• 摩尔折射率: 75.5967 cm^3
• 极化性: 31.129011 Å^3
• 极化表面积: 59.06 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.63
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 3