4-(4-chlorophenyl)-1-(4-hydroxy-1,2-oxazolidin-2-yl)butan-1-one

• ChemBase编号: 456976
• 分子式: C13H16ClNO3
• 平均质量: 269.72404
• 单一同位素质量: 269.08187106
• SMILES: N1(OCC(C1)O)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: OC1CON(C1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClNO3/c14-11-6-4-10(5-7-11)2-1-3-13(17)15-8-12(16)9-18-15/h4-7,12,16H,1-3,8-9H2
• InChIKey: ONODKOGMXSCKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-(4-hydroxy-1,2-oxazolidin-2-yl)butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-(4-hydroxy-1,2-oxazolidin-2-yl)butan-1-one
• 别名: 2-[4-(4-chlorophenyl)butanoyl]-4-isoxazolidinol

理论计算性质

JChem

• Acid pKa: 13.926508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0938287
• LogD (pH = 7.4): 2.0938284
• Log P: 2.0938287
• 摩尔折射率: 68.3317 cm^3
• 极化性: 26.920452 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.11
• LOG S: -2.12
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4