3-[4-methyl-2-(pyrimidin-5-yl)phenyl]-1,3-oxazolidin-2-one

• ChemBase编号: 478354
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: N1(c2c(c3cncnc3)cc(cc2)C)C(=O)OCC1
• Canonical SMILES: Cc1ccc(c(c1)c1cncnc1)N1CCOC1=O
• InChI: InChI=1S/C14H13N3O2/c1-10-2-3-13(17-4-5-19-14(17)18)12(6-10)11-7-15-9-16-8-11/h2-3,6-9H,4-5H2,1H3
• InChIKey: QFVXZFJLKZFLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-2-(pyrimidin-5-yl)phenyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[4-methyl-2-(pyrimidin-5-yl)phenyl]-1,3-oxazolidin-2-one
• 别名: 3-(4-methyl-2-pyrimidin-5-ylphenyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7599057
• LogD (pH = 7.4): 1.7599247
• Log P: 1.7599249
• 摩尔折射率: 70.5332 cm^3
• 极化性: 27.935083 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.55
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2