5-methoxy-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 423221
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C17H20N2O3S/c1-12-5-3-4-6-13(12)11-23-8-7-18-17(21)14-9-15(20)16(22-2)10-19-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: HIUIAHRYCJZNQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.289827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.110533
• LogD (pH = 7.4): 2.105306
• Log P: 2.1106002
• 摩尔折射率: 95.1881 cm^3
• 极化性: 35.471672 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.42
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 7