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

• ChemBase编号: 396457
• 分子式: C15H14F2N2O3S
• 平均质量: 340.3450664
• 单一同位素质量: 340.06931976
• SMILES: S(=O)(=O)(NCc1c(Oc2c(cc(cc2)F)F)nccc1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C15H14F2N2O3S/c1-2-8-23(20,21)19-10-11-4-3-7-18-15(11)22-14-6-5-12(16)9-13(14)17/h2-7,9,19H,1,8,10H2
• InChIKey: XEKATBJCZIPFHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.230136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4587533
• LogD (pH = 7.4): 2.4582458
• Log P: 2.4588149
• 摩尔折射率: 81.6929 cm^3
• 极化性: 31.650425 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.18
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6