3-[(4-tert-butylphenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 550673
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N1(C(=O)OCC1CO)Cc1ccc(C(C)(C)C)cc1
• Canonical SMILES: OCC1COC(=O)N1Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H21NO3/c1-15(2,3)12-6-4-11(5-7-12)8-16-13(9-17)10-19-14(16)18/h4-7,13,17H,8-10H2,1-3H3
• InChIKey: YWKFAHOIXDBSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-tert-butylphenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[(4-tert-butylphenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• 别名: 3-(4-tert-butylbenzyl)-4-(hydroxymethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.014727
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5040245
• LogD (pH = 7.4): 2.5040245
• Log P: 2.5040245
• 摩尔折射率: 73.1549 cm^3
• 极化性: 28.613491 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: 2.51
• LOG S: -3.27
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4