2-[N-(3-fluorophenyl)methanesulfonamido]-N-(1-hydroxypropan-2-yl)acetamide

• ChemBase编号: 835255
• 分子式: C12H17FN2O4S
• 平均质量: 304.3377832
• 单一同位素质量: 304.08930625
• SMILES: S(=O)(=O)(N(CC(=O)NC(CO)C)c1cc(F)ccc1)C
• Canonical SMILES: OCC(NC(=O)CN(S(=O)(=O)C)c1cccc(c1)F)C
• InChI: InChI=1S/C12H17FN2O4S/c1-9(8-16)14-12(17)7-15(20(2,18)19)11-5-3-4-10(13)6-11/h3-6,9,16H,7-8H2,1-2H3,(H,14,17)
• InChIKey: VKVUXHOSKSEFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-(1-hydroxypropan-2-yl)acetamide
• IUPAC传统名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-(1-hydroxypropan-2-yl)acetamide
• 别名: 2-[(3-fluorophenyl)(methylsulfonyl)amino]-N-(2-hydroxy-1-methylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.96601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6660472
• LogD (pH = 7.4): -0.66604733
• Log P: -0.6660472
• 摩尔折射率: 71.3689 cm^3
• 极化性: 28.337128 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.98
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5