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

• ChemBase编号: 825249
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: n1c(scc1CN(C(=O)Cn1cncc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cn1cncc1
• InChI: InChI=1S/C16H16N4OS/c1-19(15(21)10-20-8-7-17-12-20)9-14-11-22-16(18-14)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3
• InChIKey: GJPZYUAGYFKNFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1624346
• LogD (pH = 7.4): 1.6269746
• Log P: 1.6863527
• 摩尔折射率: 96.0101 cm^3
• 极化性: 33.357716 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5