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

• ChemBase编号: 531057
• 分子式: C14H13N3OS4
• 平均质量: 367.53252
• 单一同位素质量: 366.99414605
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C14H13N3OS4/c1-19-8-12-16-9(6-21-12)5-15-13(18)10-7-22-14(17-10)11-3-2-4-20-11/h2-4,6-7H,5,8H2,1H3,(H,15,18)
• InChIKey: HNARXQRCRGQPKK-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-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.490622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0954509
• LogD (pH = 7.4): 3.0955
• Log P: 3.0955007
• 摩尔折射率: 103.0807 cm^3
• 极化性: 35.925354 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: 3.1
• LOG S: -4.53
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6