2-(2-methyl-1,3-thiazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 717122
• 分子式: C12H14N2OS2
• 平均质量: 266.38236
• 单一同位素质量: 266.05475508
• SMILES: n1c(CC(=O)NCc2c(ccs2)C)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1sccc1C
• InChI: InChI=1S/C12H14N2OS2/c1-8-3-4-16-11(8)6-13-12(15)5-10-7-17-9(2)14-10/h3-4,7H,5-6H2,1-2H3,(H,13,15)
• InChIKey: IMQDYPFJZIDDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.955709
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3448534
• LogD (pH = 7.4): 2.346194
• Log P: 2.3462112
• 摩尔折射率: 69.9053 cm^3
• 极化性: 26.637686 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.56
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4