N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}methanesulfonamide

• ChemBase编号: 712598
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: S(=O)(=O)(NCc1c(Oc2c(cccc2C)C)nccc1)C
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNS(=O)(=O)C)C
• InChI: InChI=1S/C15H18N2O3S/c1-11-6-4-7-12(2)14(11)20-15-13(8-5-9-16-15)10-17-21(3,18)19/h4-9,17H,10H2,1-3H3
• InChIKey: BXHHAYQBBLRILW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}methanesulfonamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.232937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3167436
• LogD (pH = 7.4): 2.3162491
• Log P: 2.3168147
• 摩尔折射率: 82.056 cm^3
• 极化性: 32.28809 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: 2.41
• LOG S: -3.54
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4