3-[3-(oxolan-3-yl)propyl]-1-[2-(trifluoromethyl)phenyl]urea

• ChemBase编号: 400473
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: C(c1c(NC(=O)NCCCC2COCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)NCCCC1COCC1
• InChI: InChI=1S/C15H19F3N2O2/c16-15(17,18)12-5-1-2-6-13(12)20-14(21)19-8-3-4-11-7-9-22-10-11/h1-2,5-6,11H,3-4,7-10H2,(H2,19,20,21)
• InChIKey: RVBZYPXYAOYITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(oxolan-3-yl)propyl]-1-[2-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[3-(oxolan-3-yl)propyl]-1-[2-(trifluoromethyl)phenyl]urea
• 别名: N-[3-(tetrahydrofuran-3-yl)propyl]-N'-[2-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.285028
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8452907
• LogD (pH = 7.4): 2.8452854
• Log P: 2.8452907
• 摩尔折射率: 78.3626 cm^3
• 极化性: 28.50505 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.98
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6