N-{4-[5-(hydroxymethyl)furan-2-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}pyridine-3-carboxamide

• ChemBase编号: 412634
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)c2cnccc2)cc3)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C1CC(=O)Nc2c1ccc(c2)NC(=O)c1cccnc1
• InChI: InChI=1S/C20H17N3O4/c24-11-14-4-6-18(27-14)16-9-19(25)23-17-8-13(3-5-15(16)17)22-20(26)12-2-1-7-21-10-12/h1-8,10,16,24H,9,11H2,(H,22,26)(H,23,25)
• InChIKey: JFASMZXKPXNTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[5-(hydroxymethyl)furan-2-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{4-[5-(hydroxymethyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl}pyridine-3-carboxamide
• 别名: N-{4-[5-(hydroxymethyl)-2-furyl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 12.653062
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9426553
• LogD (pH = 7.4): 0.9465463
• Log P: 0.9465986
• 摩尔折射率: 101.3674 cm^3
• 极化性: 36.972828 Å^3
• 极化表面积: 104.46 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: 5
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.49
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 4