N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 464818
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: c1(CN(C(=O)CN2C(=O)OCC2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)Cc1c(C)noc1C
• InChI: InChI=1S/C12H17N3O4/c1-8-10(9(2)19-13-8)6-14(3)11(16)7-15-4-5-18-12(15)17/h4-7H2,1-3H3
• InChIKey: PAMNHDGUFBNBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.373781
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5968697
• LogD (pH = 7.4): -0.5968277
• Log P: -0.59682715
• 摩尔折射率: 67.4099 cm^3
• 极化性: 25.255184 Å^3
• 极化表面积: 75.88 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: 0
• Log P: -0.39
• LOG S: -2.13
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4