N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}ethane-1-sulfonamide

• ChemBase编号: 654993
• 分子式: C14H14F2N2O3S
• 平均质量: 328.3343664
• 单一同位素质量: 328.06931976
• SMILES: S(=O)(=O)(NCc1c(Oc2cc(c(cc2)F)F)nccc1)CC
• Canonical SMILES: CCS(=O)(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H14F2N2O3S/c1-2-22(19,20)18-9-10-4-3-7-17-14(10)21-11-5-6-12(15)13(16)8-11/h3-8,18H,2,9H2,1H3
• InChIKey: CAFFQEGIXMXCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}ethane-1-sulfonamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}ethanesulfonamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.359585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0843036
• LogD (pH = 7.4): 2.08395
• Log P: 2.084373
• 摩尔折射率: 77.2788 cm^3
• 极化性: 30.079725 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: 2.16
• LOG S: -4.04
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4