5,6-dimethyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 767501
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C15H17N3O4/c1-8-6-11(14(20)18-9(8)2)13(19)17-7-10-4-5-12(22-10)15(21)16-3/h4-6H,7H2,1-3H3,(H,16,21)(H,17,19)(H,18,20)
• InChIKey: TYUFUWNCLILZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.996285
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.75469166
• LogD (pH = 7.4): -0.7547878
• Log P: -0.75469035
• 摩尔折射率: 81.7957 cm^3
• 极化性: 29.736296 Å^3
• 极化表面积: 100.44 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: 3
• Log P: -0.78
• LOG S: -2.06
• 极化表面积: 104.2 Å^2
• 可自由旋转的化学键: 4