5,6-dimethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 609892
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CSCCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H22N2O2S/c1-12-6-4-5-7-15(12)11-23-9-8-19-17(21)16-10-13(2)14(3)20-18(16)22/h4-7,10H,8-9,11H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: VOXOJUJAYBFMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-{2-[(2-methylbenzyl)thio]ethyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003585
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3927567
• LogD (pH = 7.4): 2.3926623
• Log P: 2.3927581
• 摩尔折射率: 97.7685 cm^3
• 极化性: 36.615658 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.75
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 6