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

• ChemBase编号: 795638
• 分子式: C15H16F2N2O3S
• 平均质量: 342.3609464
• 单一同位素质量: 342.08496982
• SMILES: S(=O)(=O)(NCc1c(Oc2cc(c(cc2)F)F)nccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H16F2N2O3S/c1-2-8-23(20,21)19-10-11-4-3-7-18-15(11)22-12-5-6-13(16)14(17)9-12/h3-7,9,19H,2,8,10H2,1H3
• InChIKey: KRHRDNPTCLWLBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.166811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.606823
• LogD (pH = 7.4): 2.606237
• Log P: 2.6068954
• 摩尔折射率: 81.8028 cm^3
• 极化性: 31.899391 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: 2.69
• LOG S: -4.42
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4