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

• ChemBase编号: 568703
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCn1c(ncc1)CC)C)C
• Canonical SMILES: CCc1nccn1CCC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H24N4OS/c1-6-14-17-8-10-20(14)9-7-15(21)19(5)11(2)16-12(3)22-13(4)18-16/h8,10-11H,6-7,9H2,1-5H3
• InChIKey: ARGPLIDUYBOLAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0626457
• LogD (pH = 7.4): 1.8629041
• Log P: 2.0598855
• 摩尔折射率: 88.6664 cm^3
• 极化性: 33.90827 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6