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

• ChemBase编号: 400717
• 分子式: C15H17F3N4O3
• 平均质量: 358.3156896
• 单一同位素质量: 358.12527508
• SMILES: n1c(noc1C(C)C)CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H17F3N4O3/c1-9(2)13-20-12(21-25-13)8-22(3)14(23)19-10-4-6-11(7-5-10)24-15(16,17)18/h4-7,9H,8H2,1-3H3,(H,19,23)
• InChIKey: NGZBBLUSGBBSPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4925003
• LogD (pH = 7.4): 4.4925
• Log P: 4.4925003
• 摩尔折射率: 80.8429 cm^3
• 极化性: 30.378986 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 2.43
• LOG S: -3.89
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6