N-(2-methoxyethyl)-5-(6-oxo-1,6-dihydropyridin-3-yl)furan-2-carboxamide

• ChemBase编号: 472417
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: c1(oc(C(=O)NCCOC)cc1)c1c[nH]c(=O)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(o1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C13H14N2O4/c1-18-7-6-14-13(17)11-4-3-10(19-11)9-2-5-12(16)15-8-9/h2-5,8H,6-7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: SVTNZRPJPGOMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-(6-oxo-1,6-dihydropyridin-3-yl)furan-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-(6-oxo-1H-pyridin-3-yl)furan-2-carboxamide
• 别名: N-(2-methoxyethyl)-5-(6-oxo-1,6-dihydropyridin-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.174549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4596517
• LogD (pH = 7.4): -0.45971555
• Log P: -0.4596509
• 摩尔折射率: 69.7093 cm^3
• 极化性: 25.603714 Å^3
• 极化表面积: 80.57 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: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -1.87
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 5