N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 701152
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1(CN(C(=O)C2ON=C(C2)C)C)c(onc1C)C
• Canonical SMILES: CC1=NOC(C1)C(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C12H17N3O3/c1-7-5-11(18-13-7)12(16)15(4)6-10-8(2)14-17-9(10)3/h11H,5-6H2,1-4H3
• InChIKey: HZDYHFRLFPBQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N,3-dimethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.388551
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17932051
• LogD (pH = 7.4): 0.18232279
• Log P: 0.1823612
• 摩尔折射率: 65.8804 cm^3
• 极化性: 24.705435 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.46
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3