3-(2,2-dimethyloxan-4-yl)-3-ethyl-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 503713
• 分子式: C17H23F3N2O2S
• 平均质量: 376.4369296
• 单一同位素质量: 376.14323365
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)Nc1ccc(SC(F)(F)F)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)SC(F)(F)F)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H23F3N2O2S/c1-4-22(13-9-10-24-16(2,3)11-13)15(23)21-12-5-7-14(8-6-12)25-17(18,19)20/h5-8,13H,4,9-11H2,1-3H3,(H,21,23)
• InChIKey: XOJBEOGALGDBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-3-ethyl-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-3-ethyl-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-N'-{4-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.032628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3086348
• LogD (pH = 7.4): 4.308634
• Log P: 4.3086348
• 摩尔折射率: 94.6577 cm^3
• 极化性: 35.208706 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.33
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5