2-(2,4-difluorophenoxy)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase编号: 844916
• 分子式: C12H16F2N2O4S
• 平均质量: 322.3282464
• 单一同位素质量: 322.07988444
• SMILES: S(=O)(=O)(N(CCNC(=O)COc1c(cc(cc1)F)F)C)C
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H16F2N2O4S/c1-16(21(2,18)19)6-5-15-12(17)8-20-11-4-3-9(13)7-10(11)14/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)
• InChIKey: HSUHWOYREQGFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.237466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26372716
• LogD (pH = 7.4): -0.2637277
• Log P: -0.26372716
• 摩尔折射率: 71.6488 cm^3
• 极化性: 28.205984 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.49
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6