3-(oxan-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 791223
• 分子式: C14H17F3N2O3
• 平均质量: 318.2915896
• 单一同位素质量: 318.11912707
• SMILES: C(Oc1ccc(NC(=O)NCC2CCOCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)NCC1CCOCC1
• InChI: InChI=1S/C14H17F3N2O3/c15-14(16,17)22-12-3-1-11(2-4-12)19-13(20)18-9-10-5-7-21-8-6-10/h1-4,10H,5-9H2,(H2,18,19,20)
• InChIKey: DHGDNNVNEVJCAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9539852
• LogD (pH = 7.4): 2.953985
• Log P: 2.9539852
• 摩尔折射率: 70.8582 cm^3
• 极化性: 27.46849 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.42
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5