N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}methanesulfonamide

• ChemBase编号: 424049
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: S(=O)(=O)(NCc1c(Oc2c(C)cccc2)nccc1)C
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNS(=O)(=O)C
• InChI: InChI=1S/C14H16N2O3S/c1-11-6-3-4-8-13(11)19-14-12(7-5-9-15-14)10-16-20(2,17)18/h3-9,16H,10H2,1-2H3
• InChIKey: UXKQHZYVZXPOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}methanesulfonamide
• 别名: N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.233223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8033218
• LogD (pH = 7.4): 1.8028281
• Log P: 1.8033934
• 摩尔折射率: 77.0148 cm^3
• 极化性: 30.52541 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.21
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4