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

• ChemBase编号: 371853
• 分子式: C15H15FN2O4
• 平均质量: 306.2890032
• 单一同位素质量: 306.10158519
• SMILES: n1c(CN2C(=O)OCC2CO)c(oc1c1cc(F)ccc1)C
• Canonical SMILES: OCC1COC(=O)N1Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C15H15FN2O4/c1-9-13(6-18-12(7-19)8-21-15(18)20)17-14(22-9)10-3-2-4-11(16)5-10/h2-5,12,19H,6-8H2,1H3
• InChIKey: KREIIJLPHZIPSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.014634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3493608
• LogD (pH = 7.4): 1.3493649
• Log P: 1.349365
• 摩尔折射率: 85.1439 cm^3
• 极化性: 29.118786 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.86
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4