N-[4-(5-methylfuran-2-amido)phenyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 539288
• 分子式: C18H15N3O4
• 平均质量: 337.3294
• 单一同位素质量: 337.10625598
• SMILES: c1(C(=O)Nc2ccc(NC(=O)c3[nH]c(=O)ccc3)cc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccc(cc1)NC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C18H15N3O4/c1-11-5-10-15(25-11)18(24)20-13-8-6-12(7-9-13)19-17(23)14-3-2-4-16(22)21-14/h2-10H,1H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: JEEVIPUXXIUOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methylfuran-2-amido)phenyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[4-(5-methylfuran-2-amido)phenyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-{4-[(5-methyl-2-furoyl)amino]phenyl}-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.016599
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4304713
• LogD (pH = 7.4): 1.4295533
• Log P: 1.4304831
• 摩尔折射率: 96.702 cm^3
• 极化性: 33.85887 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: 0.7
• LOG S: -2.26
• 极化表面积: 104.2 Å^2
• 可自由旋转的化学键: 4