3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 598318
• 分子式: C14H16F3N3O3
• 平均质量: 331.2903496
• 单一同位素质量: 331.11437605
• SMILES: N1=C(CC(O1)CNC(=O)Nc1ccc(OC(F)(F)F)cc1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O3/c1-2-9-7-12(23-20-9)8-18-13(21)19-10-3-5-11(6-4-10)22-14(15,16)17/h3-6,12H,2,7-8H2,1H3,(H2,18,19,21)
• InChIKey: FNZJXVQYEDOUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]urea
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.906864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5456982
• LogD (pH = 7.4): 3.5529451
• Log P: 3.5530384
• 摩尔折射率: 72.5319 cm^3
• 极化性: 28.236656 Å^3
• 极化表面积: 71.95 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: 3.11
• LOG S: -4.27
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 6