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

• ChemBase编号: 685090
• 分子式: C13H17N3OS3
• 平均质量: 327.48858
• 单一同位素质量: 327.05337518
• SMILES: c1(sc(nc1C)C)CC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C13H17N3OS3/c1-8-11(20-9(2)15-8)4-12(17)14-5-10-6-19-13(16-10)7-18-3/h6H,4-5,7H2,1-3H3,(H,14,17)
• InChIKey: HAFWIXISHCHOQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.485379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2728415
• LogD (pH = 7.4): 1.2747471
• Log P: 1.2747718
• 摩尔折射率: 84.3289 cm^3
• 极化性: 32.527184 Å^3
• 极化表面积: 54.88 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: 1.23
• LOG S: -2.64
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6