N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 381396
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1oc(cc1)Cn1cncc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C16H16N4O3/c1-11-7-12(2)20(15(21)8-11)18-16(22)14-4-3-13(23-14)9-19-6-5-17-10-19/h3-8,10H,9H2,1-2H3,(H,18,22)
• InChIKey: RCKHOCJPUFZVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-5-(imidazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-5-(1H-imidazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.789824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.010771798
• LogD (pH = 7.4): 0.4753411
• Log P: 0.5369479
• 摩尔折射率: 86.4153 cm^3
• 极化性: 31.145493 Å^3
• 极化表面积: 80.37 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: 1
• Log P: -0.12
• LOG S: -2.69
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4