4-(hydroxymethyl)-3-[2-(naphthalen-1-yl)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 538522
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: N1(C(=O)OCC1CO)CCc1c2c(ccc1)cccc2
• Canonical SMILES: OCC1COC(=O)N1CCc1cccc2c1cccc2
• InChI: InChI=1S/C16H17NO3/c18-10-14-11-20-16(19)17(14)9-8-13-6-3-5-12-4-1-2-7-15(12)13/h1-7,14,18H,8-11H2
• InChIKey: PZIRSAYPNOGNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-3-[2-(naphthalen-1-yl)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 4-(hydroxymethyl)-3-[2-(naphthalen-1-yl)ethyl]-1,3-oxazolidin-2-one
• 别名: 4-(hydroxymethyl)-3-[2-(1-naphthyl)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.015389
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.237106
• LogD (pH = 7.4): 2.237106
• Log P: 2.237106
• 摩尔折射率: 75.6942 cm^3
• 极化性: 30.671492 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: 2.29
• LOG S: -3.13
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4