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

• ChemBase编号: 423078
• 分子式: C15H15F2N3O4S
• 平均质量: 371.3591064
• 单一同位素质量: 371.07513342
• SMILES: S(=O)(=O)(NCC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1)C
• Canonical SMILES: O=C(CNS(=O)(=O)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H15F2N3O4S/c1-25(22,23)20-9-14(21)19-8-10-3-2-6-18-15(10)24-11-4-5-12(16)13(17)7-11/h2-7,20H,8-9H2,1H3,(H,19,21)
• InChIKey: DLVWJGBJUWOJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methanesulfonamidoacetamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methanesulfonamidoacetamide
• 别名: N~1~-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.14913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47001898
• LogD (pH = 7.4): 0.46940684
• Log P: 0.4700926
• 摩尔折射率: 85.2099 cm^3
• 极化性: 33.22113 Å^3
• 极化表面积: 97.39 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: 2
• Log P: 0.36
• LOG S: -2.21
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6