N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}propane-2-sulfonamide

• ChemBase编号: 334586
• 分子式: C15H16F2N2O3S
• 平均质量: 342.3609464
• 单一同位素质量: 342.08496982
• SMILES: S(=O)(=O)(NCc1c(Oc2c(cc(cc2)F)F)nccc1)C(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNS(=O)(=O)C(C)C
• InChI: InChI=1S/C15H16F2N2O3S/c1-10(2)23(20,21)19-9-11-4-3-7-18-15(11)22-14-6-5-12(16)8-13(14)17/h3-8,10,19H,9H2,1-2H3
• InChIKey: ZSWXKBGSNWYUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}propane-2-sulfonamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}propane-2-sulfonamide
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-2-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.458735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6530786
• LogD (pH = 7.4): 2.6528006
• Log P: 2.6531372
• 摩尔折射率: 81.8214 cm^3
• 极化性: 31.901508 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.2
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4