3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[4-(trifluoromethyl)phenyl]urea

• ChemBase编号: 599355
• 分子式: C14H17F3N2O3
• 平均质量: 318.2915896
• 单一同位素质量: 318.11912707
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O3/c1-2-19(11-7-22-8-12(11)20)13(21)18-10-5-3-9(4-6-10)14(15,16)17/h3-6,11-12,20H,2,7-8H2,1H3,(H,18,21)/t11-,12-/m0/s1
• InChIKey: UYDOYUBKHJLFCQ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[4-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[4-(trifluoromethyl)phenyl]urea
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-[4-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.180853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7703509
• LogD (pH = 7.4): 1.7703502
• Log P: 1.7703509
• 摩尔折射率: 74.8206 cm^3
• 极化性: 27.401134 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.9
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4