2-(5-acetylthiophen-3-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide

• ChemBase编号: 522694
• 分子式: C14H16N2O2S3
• 平均质量: 340.48404
• 单一同位素质量: 340.03739076
• SMILES: n1c(csc1CSC)CNC(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H16N2O2S3/c1-9(17)12-3-10(6-20-12)4-13(18)15-5-11-7-21-14(16-11)8-19-2/h3,6-7H,4-5,8H2,1-2H3,(H,15,18)
• InChIKey: DWFMXWSUXIYCBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.335096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6995838
• LogD (pH = 7.4): 1.6996325
• Log P: 1.6996336
• 摩尔折射率: 87.5969 cm^3
• 极化性: 33.640125 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.47
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 7