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

• ChemBase编号: 322268
• 分子式: C15H19F3N2O3
• 平均质量: 332.3181696
• 单一同位素质量: 332.13477714
• SMILES: C(Oc1cc(NC(=O)NCCCC2COCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)OC(F)(F)F)NCCCC1COCC1
• InChI: InChI=1S/C15H19F3N2O3/c16-15(17,18)23-13-5-1-4-12(9-13)20-14(21)19-7-2-3-11-6-8-22-10-11/h1,4-5,9,11H,2-3,6-8,10H2,(H2,19,20,21)
• InChIKey: HDAKABJOYZLVDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3985538
• LogD (pH = 7.4): 3.398553
• Log P: 3.3985538
• 摩尔折射率: 75.4592 cm^3
• 极化性: 29.274729 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.14
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7