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

• ChemBase编号: 650620
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: C(=O)(Nc1c(OC(F)(F)F)cccc1)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C(C)C)C)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O3/c1-10(2)13-8-11(25-21-13)9-22(3)15(23)20-12-6-4-5-7-14(12)24-16(17,18)19/h4-8,10H,9H2,1-3H3,(H,20,23)
• InChIKey: ZWRDQLYDUMBKOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 31.160877 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.68938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1397834
• LogD (pH = 7.4): 4.1397653
• Log P: 4.1397862
• 摩尔折射率: 82.1864 cm^3

Provided by Chembridge

• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.25