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

• ChemBase编号: 372712
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: c1(C(=O)N(Cc2c(onc2C)C)C)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N(Cc1c(C)noc1C)C)c1csc(c1)C(=O)C
• InChI: InChI=1S/C14H16N2O3S/c1-8-12(10(3)19-15-8)6-16(4)14(18)11-5-13(9(2)17)20-7-11/h5,7H,6H2,1-4H3
• InChIKey: ITSFVECODSRWHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763512
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1616746
• LogD (pH = 7.4): 1.1617166
• Log P: 1.1617172
• 摩尔折射率: 78.0183 cm^3
• 极化性: 28.44841 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.96
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4