3-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}-1-[2-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 475876
• 分子式: C15H17F3N4O3
• 平均质量: 358.3156896
• 单一同位素质量: 358.12527508
• SMILES: c1(oc(nn1)C(C)C)C(NC(=O)Nc1c(OC(F)(F)F)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1OC(F)(F)F)NC(c1nnc(o1)C(C)C)C
• InChI: InChI=1S/C15H17F3N4O3/c1-8(2)12-21-22-13(24-12)9(3)19-14(23)20-10-6-4-5-7-11(10)25-15(16,17)18/h4-9H,1-3H3,(H2,19,20,23)
• InChIKey: HIAIZQAWFHQXCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.766421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2466285
• LogD (pH = 7.4): 3.2466109
• Log P: 3.2466288
• 摩尔折射率: 80.5659 cm^3
• 极化性: 30.380676 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.34
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6