3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 746429
• 分子式: C15H15F3N4O2S
• 平均质量: 372.3654096
• 单一同位素质量: 372.0867814
• SMILES: n1c(noc1CCNC(=O)Nc1cc(SC(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(Nc1cccc(c1)SC(F)(F)F)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C15H15F3N4O2S/c16-15(17,18)25-11-3-1-2-10(8-11)20-14(23)19-7-6-12-21-13(22-24-12)9-4-5-9/h1-3,8-9H,4-7H2,(H2,19,20,23)
• InChIKey: ILZAIEADOROZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-N'-{3-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.271888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.536808
• LogD (pH = 7.4): 4.536807
• Log P: 4.536808
• 摩尔折射率: 88.7586 cm^3
• 极化性: 31.973995 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.9
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7