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

• ChemBase编号: 408850
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CCSCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C14H20N2O2S/c1-4-16-11(3)9-10(2)12(14(16)18)13(17)15-5-7-19-8-6-15/h9H,4-8H2,1-3H3
• InChIKey: FZNZTAMVXQEZRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6315908
• LogD (pH = 7.4): 0.63159126
• Log P: 0.63159126
• 摩尔折射率: 80.8417 cm^3
• 极化性: 30.060057 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 0.92
• LOG S: -2.03
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2