2-(5-fluoro-2-methylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase编号: 642344
• 分子式: C13H19FN2O3S
• 平均质量: 302.3649632
• 单一同位素质量: 302.1100417
• SMILES: S(=O)(=O)(N(CCNC(=O)Cc1c(ccc(c1)F)C)C)C
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H19FN2O3S/c1-10-4-5-12(14)8-11(10)9-13(17)15-6-7-16(2)20(3,18)19/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)
• InChIKey: ZSCGWQREFSMRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.61523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42442855
• LogD (pH = 7.4): 0.42442852
• Log P: 0.42442855
• 摩尔折射率: 75.2334 cm^3
• 极化性: 29.41134 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.23
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5