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

• ChemBase编号: 522161
• 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(Oc2c(cc(cc2)F)F)nccc1)C
• Canonical SMILES: O=C(CNS(=O)(=O)C)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C15H15F2N3O4S/c1-25(22,23)20-9-14(21)19-8-10-3-2-6-18-15(10)24-13-5-4-11(16)7-12(13)17/h2-7,20H,8-9H2,1H3,(H,19,21)
• InChIKey: KBPHPGMSENIESO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.149136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47002894
• LogD (pH = 7.4): 0.469407
• Log P: 0.4700926
• 摩尔折射率: 85.2099 cm^3
• 极化性: 33.22321 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: 0.32
• LOG S: -3.49
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6