3-(dimethyl-1,2-oxazol-4-yl)-4-methoxy-N-methylbenzamide

• ChemBase编号: 765060
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(c2cc(C(=O)NC)ccc2OC)c(onc1C)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)c1c(C)noc1C)OC
• InChI: InChI=1S/C14H16N2O3/c1-8-13(9(2)19-16-8)11-7-10(14(17)15-3)5-6-12(11)18-4/h5-7H,1-4H3,(H,15,17)
• InChIKey: LGQQLBAFCAFPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-4-methoxy-N-methylbenzamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.0749655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2325615
• LogD (pH = 7.4): 1.2325927
• Log P: 1.2325932
• 摩尔折射率: 72.8157 cm^3
• 极化性: 27.982836 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.44
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3