3-(oxolan-3-yl)-1-(2,3,5-trifluorophenyl)urea

• ChemBase编号: 344974
• 分子式: C11H11F3N2O2
• 平均质量: 260.2124496
• 单一同位素质量: 260.07726226
• SMILES: c1(c(c(cc(c1)F)F)F)NC(=O)NC1CCOC1
• Canonical SMILES: O=C(Nc1cc(F)cc(c1F)F)NC1CCOC1
• InChI: InChI=1S/C11H11F3N2O2/c12-6-3-8(13)10(14)9(4-6)16-11(17)15-7-1-2-18-5-7/h3-4,7H,1-2,5H2,(H2,15,16,17)
• InChIKey: SLBXLLMJDNYOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-1-(2,3,5-trifluorophenyl)urea
• IUPAC传统名: 3-(oxolan-3-yl)-1-(2,3,5-trifluorophenyl)urea
• 别名: N-(tetrahydrofuran-3-yl)-N'-(2,3,5-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.0622835
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4304178
• LogD (pH = 7.4): 1.4303291
• Log P: 1.4304188
• 摩尔折射率: 58.7537 cm^3
• 极化性: 21.20677 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.67
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 2