2-(3-methyl-1,2-oxazol-5-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 549369
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: n1oc(cc1CCC)CNC(=O)Cc1onc(c1)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C13H17N3O3/c1-3-4-10-6-12(19-16-10)8-14-13(17)7-11-5-9(2)15-18-11/h5-6H,3-4,7-8H2,1-2H3,(H,14,17)
• InChIKey: CCYIUNHABKCMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-[(3-propylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.618441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7291307
• LogD (pH = 7.4): 0.72913617
• Log P: 0.72913855
• 摩尔折射率: 69.747 cm^3
• 极化性: 25.902178 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.49
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6