4-(3-hydroxy-3-methylbutyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

• ChemBase编号: 524357
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(=O)N(CCNC(=O)c2ccc(cc2)CCC(O)(C)C)CCO1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,22)8-7-13-3-5-14(6-4-13)15(20)18-9-10-19-11-12-23-16(19)21/h3-6,22H,7-12H2,1-2H3,(H,18,20)
• InChIKey: HSNQVTAHDKOAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.971718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4038988
• LogD (pH = 7.4): 1.403899
• Log P: 1.4038991
• 摩尔折射率: 87.2069 cm^3
• 极化性: 33.323067 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.32
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7