2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 657497
• 分子式: C15H22N4OS2
• 平均质量: 338.49138
• 单一同位素质量: 338.12350334
• SMILES: n1c(scc1CC(=O)N(CCCc1n(ccn1)C)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C15H22N4OS2/c1-4-21-15-17-12(11-22-15)10-14(20)19(3)8-5-6-13-16-7-9-18(13)2/h7,9,11H,4-6,8,10H2,1-3H3
• InChIKey: WCCSJFONKIYLCQ-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-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5564846
• LogD (pH = 7.4): 2.251512
• Log P: 2.2900634
• 摩尔折射率: 92.0931 cm^3
• 极化性: 35.30812 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8