2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 738680
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)Cc1nc(sc1)SCC)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C17H20N4OS2/c1-4-23-17-19-12(9-24-17)8-15(22)18-11(3)16-20-13-6-5-10(2)7-14(13)21-16/h5-7,9,11H,4,8H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: ZVBZCSUMTBJVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.633053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5595486
• LogD (pH = 7.4): 3.7996967
• Log P: 3.8039513
• 摩尔折射率: 98.3361 cm^3
• 极化性: 39.10122 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.98
• LOG S: -4.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6