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

• ChemBase编号: 583022
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: c1(n(ccn1)C)CN(C(=O)Cc1nc(sc1)SCC)C1CC1
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C15H20N4OS2/c1-3-21-15-17-11(10-22-15)8-14(20)19(12-4-5-12)9-13-16-6-7-18(13)2/h6-7,10,12H,3-5,8-9H2,1-2H3
• InChIKey: WYQKBNHLTAZLTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6813614
• LogD (pH = 7.4): 2.2122936
• Log P: 2.229954
• 摩尔折射率: 89.8499 cm^3
• 极化性: 34.587482 Å^3
• 极化表面积: 51.02 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: 0.88
• LOG S: -2.4
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7