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

• ChemBase编号: 387088
• 分子式: C15H15F3N4O2S
• 平均质量: 372.3654096
• 单一同位素质量: 372.0867814
• SMILES: n1c(onc1C1CC1)C(NC(=O)Nc1cc(SC(F)(F)F)ccc1)C
• Canonical SMILES: O=C(NC(c1onc(n1)C1CC1)C)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C15H15F3N4O2S/c1-8(13-21-12(22-24-13)9-5-6-9)19-14(23)20-10-3-2-4-11(7-10)25-15(16,17)18/h2-4,7-9H,5-6H2,1H3,(H2,19,20,23)
• InChIKey: WPRMGFUNIWVBEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.201809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.8705235
• LogD (pH = 7.4): 4.8705225
• Log P: 4.8705235
• 摩尔折射率: 88.5531 cm^3
• 极化性: 31.973042 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.06
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6