5-chloro-4,6-dimethyl-2-oxo-N-(thiolan-3-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 602706
• 分子式: C12H15ClN2O2S
• 平均质量: 286.7777
• 单一同位素质量: 286.05427641
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC1CCSC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NC1CSCC1
• InChI: InChI=1S/C12H15ClN2O2S/c1-6-9(11(16)14-7(2)10(6)13)12(17)15-8-3-4-18-5-8/h8H,3-5H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: ITOKATVEPSHOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-2-oxo-N-(thiolan-3-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-4,6-dimethyl-2-oxo-N-(thiolan-3-yl)-1H-pyridine-3-carboxamide
• 别名: 5-chloro-4,6-dimethyl-2-oxo-N-(tetrahydro-3-thienyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.672895
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.6116358
• LogD (pH = 7.4): 0.6096154
• Log P: 0.6116619
• 摩尔折射率: 75.3975 cm^3
• 极化性: 28.262043 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.85
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 2