5-propyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 591761
• 分子式: C10H13F3N2O2S
• 平均质量: 282.2826296
• 单一同位素质量: 282.06498333
• SMILES: c1(noc(c1)CCC)C(=O)NCCSC(F)(F)F
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C10H13F3N2O2S/c1-2-3-7-6-8(15-17-7)9(16)14-4-5-18-10(11,12)13/h6H,2-5H2,1H3,(H,14,16)
• InChIKey: YJUHSNDVVIPVAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-propyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-propyl-N-{2-[(trifluoromethyl)thio]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.405292
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0974884
• LogD (pH = 7.4): 3.0974846
• Log P: 3.0974884
• 摩尔折射率: 62.7303 cm^3
• 极化性: 22.794912 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.75
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 7