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

• ChemBase编号: 581646
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: n1c([nH]c2c1cccc2)CCN(C(=O)Cc1nc(sc1)SCC)CC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(CCc1nc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C18H22N4OS2/c1-3-22(17(23)11-13-12-25-18(19-13)24-4-2)10-9-16-20-14-7-5-6-8-15(14)21-16/h5-8,12H,3-4,9-11H2,1-2H3,(H,20,21)
• InChIKey: WHOAAOCYTRCXKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3126178
• LogD (pH = 7.4): 3.535418
• Log P: 3.5392623
• 摩尔折射率: 103.1457 cm^3
• 极化性: 41.023205 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.04
• LOG S: -4.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8