3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 328266
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: N1(C(=O)OCC1CO)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: OCC1COC(=O)N1Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C14H20N2O4/c17-8-11-9-19-14(18)16(11)7-12-6-13(15-20-12)10-4-2-1-3-5-10/h6,10-11,17H,1-5,7-9H2
• InChIKey: DEDSGWROBSEAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• 别名: 3-[(3-cyclohexylisoxazol-5-yl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.0146055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.488385
• LogD (pH = 7.4): 1.488387
• Log P: 1.4883871
• 摩尔折射率: 71.6022 cm^3
• 极化性: 27.640768 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.27
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4