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

• ChemBase编号: 554187
• 分子式: C12H15N3OS3
• 平均质量: 313.462
• 单一同位素质量: 313.03772512
• SMILES: n1c(csc1CSC)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C12H15N3OS3/c1-8-14-9(5-18-8)3-11(16)13-4-10-6-19-12(15-10)7-17-2/h5-6H,3-4,7H2,1-2H3,(H,13,16)
• InChIKey: VHWVUTCXQQZBRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2641945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3954048
• LogD (pH = 7.4): 1.3967943
• Log P: 1.3968126
• 摩尔折射率: 79.5813 cm^3
• 极化性: 30.776434 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: 0.77
• LOG S: -2.14
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6