1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methyl-3-(oxolan-3-ylmethyl)urea

• ChemBase编号: 618922
• 分子式: C14H16F4N2O2
• 平均质量: 320.2826528
• 单一同位素质量: 320.11479064
• SMILES: c1(c(NC(=O)N(CC2COCC2)C)c(F)ccc1)C(F)(F)F
• Canonical SMILES: CN(C(=O)Nc1c(F)cccc1C(F)(F)F)CC1CCOC1
• InChI: InChI=1S/C14H16F4N2O2/c1-20(7-9-5-6-22-8-9)13(21)19-12-10(14(16,17)18)3-2-4-11(12)15/h2-4,9H,5-8H2,1H3,(H,19,21)
• InChIKey: BMNLVJDURWXYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methyl-3-(oxolan-3-ylmethyl)urea
• IUPAC传统名: 1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methyl-3-(oxolan-3-ylmethyl)urea
• 别名: N'-[2-fluoro-6-(trifluoromethyl)phenyl]-N-methyl-N-(tetrahydrofuran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.804518
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3640862
• LogD (pH = 7.4): 2.3639255
• Log P: 2.364088
• 摩尔折射率: 74.1749 cm^3
• 极化性: 26.542023 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4