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

• ChemBase编号: 794421
• 分子式: C13H17N3OS3
• 平均质量: 327.48858
• 单一同位素质量: 327.05337518
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1csc(n1)CSC
• InChI: InChI=1S/C13H17N3OS3/c1-3-4-11-16-10(7-20-11)13(17)14-5-9-6-19-12(15-9)8-18-2/h6-7H,3-5,8H2,1-2H3,(H,14,17)
• InChIKey: PYZBZPFARALTEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.404943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5616996
• LogD (pH = 7.4): 2.561751
• Log P: 2.5617516
• 摩尔折射率: 84.7578 cm^3
• 极化性: 32.41415 Å^3
• 极化表面积: 54.88 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: 2.42
• LOG S: -3.65
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7