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

• ChemBase编号: 667473
• 分子式: C14H19N3OS3
• 平均质量: 341.51516
• 单一同位素质量: 341.06902524
• SMILES: n1c(scc1CC(=O)N(CCc1c(ncs1)C)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C14H19N3OS3/c1-4-19-14-16-11(8-20-14)7-13(18)17(3)6-5-12-10(2)15-9-21-12/h8-9H,4-7H2,1-3H3
• InChIKey: WNNBOVXVVODYRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7969356
• LogD (pH = 7.4): 2.7972763
• Log P: 2.7972806
• 摩尔折射率: 89.9096 cm^3
• 极化性: 34.450233 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.88
• LOG S: -3.3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7