1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea

• ChemBase编号: 666025
• 分子式: C13H13F5N2O2
• 平均质量: 324.246536
• 单一同位素质量: 324.08971877
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)NCC2(COC2)C)c(c1)F)F
• Canonical SMILES: O=C(Nc1cc(F)c(cc1F)C(F)(F)F)NCC1(C)COC1
• InChI: InChI=1S/C13H13F5N2O2/c1-12(5-22-6-12)4-19-11(21)20-10-3-8(14)7(2-9(10)15)13(16,17)18/h2-3H,4-6H2,1H3,(H2,19,20,21)
• InChIKey: MJQGHMGCCJWDLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.270806
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4868038
• LogD (pH = 7.4): 2.4867487
• Log P: 2.4868042
• 摩尔折射率: 69.0825 cm^3
• 极化性: 24.647636 Å^3

Provided by Chembridge

• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.79