3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 427494
• 分子式: C14H16F4N2O2
• 平均质量: 320.2826528
• 单一同位素质量: 320.11479064
• SMILES: c1(C(F)(F)F)c(c(NC(=O)NCC2CCOCC2)ccc1)F
• Canonical SMILES: O=C(Nc1cccc(c1F)C(F)(F)F)NCC1CCOCC1
• InChI: InChI=1S/C14H16F4N2O2/c15-12-10(14(16,17)18)2-1-3-11(12)20-13(21)19-8-9-4-6-22-7-5-9/h1-3,9H,4-8H2,(H2,19,20,21)
• InChIKey: SCQOPMYUGYRXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(oxan-4-ylmethyl)urea
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-N'-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.435688
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5434234
• LogD (pH = 7.4): 2.543386
• Log P: 2.543424
• 摩尔折射率: 73.978 cm^3
• 极化性: 26.54104 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: 2.88
• LOG S: -4.0
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4