3-(oxolan-3-yl)-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 792350
• 分子式: C12H13F3N2O2S
• 平均质量: 306.3040296
• 单一同位素质量: 306.06498333
• SMILES: C(=O)(Nc1ccc(SC(F)(F)F)cc1)NC1CCOC1
• Canonical SMILES: O=C(Nc1ccc(cc1)SC(F)(F)F)NC1COCC1
• InChI: InChI=1S/C12H13F3N2O2S/c13-12(14,15)20-10-3-1-8(2-4-10)16-11(18)17-9-5-6-19-7-9/h1-4,9H,5-7H2,(H2,16,17,18)
• InChIKey: XYFWIHDXCZKPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-(oxolan-3-yl)-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-(tetrahydrofuran-3-yl)-N'-{4-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.169009
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9710393
• LogD (pH = 7.4): 2.9710386
• Log P: 2.9710393
• 摩尔折射率: 71.09 cm^3
• 极化性: 26.146894 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.25
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4