N-{2-methoxy-4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 410649
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc(c(NC(=O)C)cc2)OC)ccn1
• Canonical SMILES: COc1cc(ccc1NC(=O)C)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C16H17N5O2/c1-10-15(19-9-18-10)16-17-6-7-21(16)12-4-5-13(20-11(2)22)14(8-12)23-3/h4-9H,1-3H3,(H,18,19)(H,20,22)
• InChIKey: IDKDKHHXHAXJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC传统名: N-{2-methoxy-4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]phenyl}acetamide
• 别名: N-[2-methoxy-4-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.086067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34314018
• LogD (pH = 7.4): 0.7642155
• Log P: 0.7741209
• 摩尔折射率: 107.858 cm^3
• 极化性: 33.65283 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.36
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4