4-(hydroxymethyl)-3-[(4-methylnaphthalen-1-yl)methyl]-1,3-oxazolidin-2-one

• ChemBase编号: 520582
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: N1(C(=O)OCC1CO)Cc1c2c(c(cc1)C)cccc2
• Canonical SMILES: OCC1COC(=O)N1Cc1ccc(c2c1cccc2)C
• InChI: InChI=1S/C16H17NO3/c1-11-6-7-12(15-5-3-2-4-14(11)15)8-17-13(9-18)10-20-16(17)19/h2-7,13,18H,8-10H2,1H3
• InChIKey: KHGBLHXSNLUWEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.014726
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4618664
• LogD (pH = 7.4): 2.4618664
• Log P: 2.4618664
• 摩尔折射率: 75.9804 cm^3
• 极化性: 30.590734 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 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: -3.32
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3