4,5-dimethyl-3-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 574788
• 分子式: C12H11N3O3S
• 平均质量: 277.29904
• 单一同位素质量: 277.05211223
• SMILES: n12c(nc(cc1=O)Cn1c(=O)oc(c1C)C)scc2
• Canonical SMILES: O=c1oc(c(n1Cc1cc(=O)n2c(n1)scc2)C)C
• InChI: InChI=1S/C12H11N3O3S/c1-7-8(2)18-12(17)15(7)6-9-5-10(16)14-3-4-19-11(14)13-9/h3-5H,6H2,1-2H3
• InChIKey: XIBRTNDOMPGIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-3-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 4,5-dimethyl-3-({5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,3-oxazol-2-one
• 别名: 7-[(4,5-dimethyl-2-oxo-1,3-oxazol-3(2H)-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1881938
• LogD (pH = 7.4): 1.1881938
• Log P: 1.1881938
• 摩尔折射率: 73.8465 cm^3
• 极化性: 26.919651 Å^3
• 极化表面积: 62.21 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: 0.05
• LOG S: -2.58
• 极化表面积: 69.51 Å^2
• 可自由旋转的化学键: 2