N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 671303
• 分子式: C17H19FN2O3S
• 平均质量: 350.4077632
• 单一同位素质量: 350.1100417
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCCSCc1ccccc1F
• InChI: InChI=1S/C17H19FN2O3S/c1-23-16-10-20-14(9-15(16)21)17(22)19-7-4-8-24-11-12-5-2-3-6-13(12)18/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: QQHBFRAWIWJNND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2910795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9556807
• LogD (pH = 7.4): 1.9504688
• Log P: 1.9557481
• 摩尔折射率: 95.0747 cm^3
• 极化性: 35.24454 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.34
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 8