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

• ChemBase编号: 337865
• 分子式: C17H17NO3
• 平均质量: 283.32178
• 单一同位素质量: 283.12084341
• SMILES: N1(C(=O)OCC1CO)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: OCC1COC(=O)N1Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C17H17NO3/c19-11-15-12-21-17(20)18(15)10-14-8-4-5-9-16(14)13-6-2-1-3-7-13/h1-9,15,19H,10-12H2
• InChIKey: ZSTGDQCRPWLXSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-3-[(2-phenylphenyl)methyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 4-(hydroxymethyl)-3-[(2-phenylphenyl)methyl]-1,3-oxazolidin-2-one
• 别名: 3-(biphenyl-2-ylmethyl)-4-(hydroxymethyl)-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): 2.6061935
• LogD (pH = 7.4): 2.6061935
• Log P: 2.6061935
• 摩尔折射率: 79.6252 cm^3
• 极化性: 32.27628 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: 2.58
• LOG S: -3.47
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4