3-(dimethyl-1,2-oxazol-4-yl)-N-(1,2-oxazol-3-ylmethyl)propanamide

• ChemBase编号: 819078
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c1(c(onc1C)C)CCC(=O)NCc1nocc1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1ccon1
• InChI: InChI=1S/C12H15N3O3/c1-8-11(9(2)18-14-8)3-4-12(16)13-7-10-5-6-17-15-10/h5-6H,3-4,7H2,1-2H3,(H,13,16)
• InChIKey: ULWHMCHHELRVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-(1,2-oxazol-3-ylmethyl)propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-(isoxazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.1650305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3382095
• LogD (pH = 7.4): 0.33826277
• Log P: 0.3382635
• 摩尔折射率: 65.4011 cm^3
• 极化性: 24.079708 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -1.91
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5