3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-methylurea

• ChemBase编号: 378762
• 分子式: C16H14F5N3O2
• 平均质量: 375.293276
• 单一同位素质量: 375.1006178
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)N(Cc2noc(c2)C2CC2)C)cc1F)F
• Canonical SMILES: O=C(N(Cc1noc(c1)C1CC1)C)Nc1cc(F)c(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C16H14F5N3O2/c1-24(7-10-6-13(26-23-10)8-2-3-8)15(25)22-9-4-11(17)14(12(18)5-9)16(19,20)21/h4-6,8H,2-3,7H2,1H3,(H,22,25)
• InChIKey: UUVRFAZHKRFKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-methylurea
• IUPAC传统名: 3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-methylurea
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N'-[3,5-difluoro-4-(trifluoromethyl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2818353
• LogD (pH = 7.4): 3.2818325
• Log P: 3.2818363
• 摩尔折射率: 83.6731 cm^3
• 极化性: 29.418795 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.94
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5