N-cyclohexyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 710696
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: C1(=O)N(CC(=O)N(Cc2cscc2)C2CCCCC2)CCO1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cscc1)CN1CCOC1=O
• InChI: InChI=1S/C16H22N2O3S/c19-15(11-17-7-8-21-16(17)20)18(10-13-6-9-22-12-13)14-4-2-1-3-5-14/h6,9,12,14H,1-5,7-8,10-11H2
• InChIKey: WEZDKXOSBLPVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.3074
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2874084
• LogD (pH = 7.4): 2.2874084
• Log P: 2.2874084
• 摩尔折射率: 84.3467 cm^3
• 极化性: 32.779068 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.57
• LOG S: -3.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5