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

• ChemBase编号: 521858
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(scc1CN(C(=O)Cn1c(ncc1)CC)C)c1ccccc1
• Canonical SMILES: CCc1nccn1CC(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4OS/c1-3-16-19-9-10-22(16)12-17(23)21(2)11-15-13-24-18(20-15)14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: JYNXILIRMPVLBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.5099533
• 摩尔折射率: 105.0777 cm^3
• 极化性: 36.961315 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5273992
• LogD (pH = 7.4): 2.334693

Provided by Chembridge

• Log P: 2.47
• LOG S: -3.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0