4-(hydroxymethyl)-3-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 521091
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: n1c(CN2C(=O)OCC2CO)c(oc1c1ccc(cc1)OC)C
• Canonical SMILES: OCC1COC(=O)N1Cc1nc(oc1C)c1ccc(cc1)OC
• InChI: InChI=1S/C16H18N2O5/c1-10-14(7-18-12(8-19)9-22-16(18)20)17-15(23-10)11-3-5-13(21-2)6-4-11/h3-6,12,19H,7-9H2,1-2H3
• InChIKey: XJLHDKFIJBNFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-3-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 4-(hydroxymethyl)-3-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 4-(hydroxymethyl)-3-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.014634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0489866
• LogD (pH = 7.4): 1.0489917
• Log P: 1.0489918
• 摩尔折射率: 91.3907 cm^3
• 极化性: 31.916489 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.88
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5