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

• ChemBase编号: 579172
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(nc(sc1C)C)CC(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)Cc1nc(sc1C)C
• InChI: InChI=1S/C13H18N4OS/c1-4-17-8-14-6-11(17)7-15-13(18)5-12-9(2)19-10(3)16-12/h6,8H,4-5,7H2,1-3H3,(H,15,18)
• InChIKey: FBMGZJLLMOKUJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.985032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46650657
• LogD (pH = 7.4): 0.91490287
• Log P: 0.9477844
• 摩尔折射率: 75.5081 cm^3
• 极化性: 28.39974 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -3.58
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4