5,6-dimethyl-3-(thiomorpholine-4-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 759838
• 分子式: C12H16N2O2S
• 平均质量: 252.33264
• 单一同位素质量: 252.09324876
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCSCC1
• InChI: InChI=1S/C12H16N2O2S/c1-8-7-10(11(15)13-9(8)2)12(16)14-3-5-17-6-4-14/h7H,3-6H2,1-2H3,(H,13,15)
• InChIKey: CKHXCORBNHSBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-(thiomorpholine-4-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-(thiomorpholine-4-carbonyl)-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-(4-thiomorpholinylcarbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002608
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.051105708
• LogD (pH = 7.4): 0.051011194
• Log P: 0.051107254
• 摩尔折射率: 71.1964 cm^3
• 极化性: 26.385288 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.38
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1