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

• ChemBase编号: 724539
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(SC)ccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C14H20N2O3S/c1-3-16(12-8-19-9-13(12)17)14(18)15-10-5-4-6-11(7-10)20-2/h4-7,12-13,17H,3,8-9H2,1-2H3,(H,15,18)/t12-,13-/m0/s1
• InChIKey: OAGZEHKQEUTASA-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.04611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5207195
• LogD (pH = 7.4): 1.5207186
• Log P: 1.5207195
• 摩尔折射率: 81.6058 cm^3
• 极化性: 31.036667 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: 1.12
• LOG S: -2.32
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4