N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 864993
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N(Cc1ccc(F)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]cc(c(=O)c1)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O4/c1-24-16-10-19-14(9-15(16)22)17(23)20(7-2-8-21)11-12-3-5-13(18)6-4-12/h3-6,9-10,21H,2,7-8,11H2,1H3,(H,19,22)
• InChIKey: XQFCGGRKGRBXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-hydroxypropyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64474773
• LogD (pH = 7.4): 0.63889194
• Log P: 0.6448235
• 摩尔折射率: 89.2426 cm^3
• 极化性: 32.837936 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.44
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 7