3-[2-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 547138
• 分子式: C11H13N5O3
• 平均质量: 263.25262
• 单一同位素质量: 263.1018393
• SMILES: c12c(onc2C)ncnc1NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C11H13N5O3/c1-7-8-9(13-6-14-10(8)19-15-7)12-2-3-16-4-5-18-11(16)17/h6H,2-5H2,1H3,(H,12,13,14)
• InChIKey: AZUNSYQYJXUUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-{2-[(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)amino]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.929394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31228417
• LogD (pH = 7.4): -0.3075293
• Log P: -0.30746832
• 摩尔折射率: 67.4883 cm^3
• 极化性: 24.795921 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.77
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4