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

• ChemBase编号: 637915
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: C(=O)(N(Cc1noc(c1)C(C)C)C)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CC(c1onc(c1)CN(C(=O)Nc1ccc(cc1)OC(F)(F)F)C)C
• InChI: InChI=1S/C16H18F3N3O3/c1-10(2)14-8-12(21-25-14)9-22(3)15(23)20-11-4-6-13(7-5-11)24-16(17,18)19/h4-8,10H,9H2,1-3H3,(H,20,23)
• InChIKey: YDXUGKGOHIPIOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7302265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0134206
• LogD (pH = 7.4): 4.013421
• Log P: 4.0134215
• 摩尔折射率: 82.1391 cm^3
• 极化性: 31.160786 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6