N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 663642
• 分子式: C16H19FN2O4S
• 平均质量: 354.3964632
• 单一同位素质量: 354.10495632
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN2O4S/c1-11(2)9-13-10-15(19-23-13)16(20)18-7-8-24(21,22)14-5-3-12(17)4-6-14/h3-6,10-11H,7-9H2,1-2H3,(H,18,20)
• InChIKey: MKJDECZGXYABAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-5-isobutylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.39642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.18855
• LogD (pH = 7.4): 2.1885462
• Log P: 2.18855
• 摩尔折射率: 87.7388 cm^3
• 极化性: 33.659454 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.26
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7