5-acetyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 817495
• 分子式: C13H14N2O2S3
• 平均质量: 326.45746
• 单一同位素质量: 326.0217407
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C13H14N2O2S3/c1-8(16)11-3-9(5-19-11)13(17)14-4-10-6-20-12(15-10)7-18-2/h3,5-6H,4,7H2,1-2H3,(H,14,17)
• InChIKey: GLOSPAJJIPWVPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9816065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7194183
• LogD (pH = 7.4): 1.7194675
• Log P: 1.7194682
• 摩尔折射率: 83.5455 cm^3
• 极化性: 31.617588 Å^3
• 极化表面积: 59.06 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.19
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 6