N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 346405
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: C1(=O)N(CC(=O)N(C2CC2)Cc2ccc(SC)cc2)CCO1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)CN1CCOC1=O)C1CC1
• InChI: InChI=1S/C16H20N2O3S/c1-22-14-6-2-12(3-7-14)10-18(13-4-5-13)15(19)11-17-8-9-21-16(17)20/h2-3,6-7,13H,4-5,8-11H2,1H3
• InChIKey: KOQKOLZYAVKNTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-cyclopropyl-N-[4-(methylthio)benzyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.307673
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8014777
• LogD (pH = 7.4): 1.8014777
• Log P: 1.8014777
• 摩尔折射率: 86.1968 cm^3
• 极化性: 33.45344 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.97
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6