4-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 828770
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H20N2O4S/c1-4-12-10(2)9-11(13(17)15(12)3)14(18)16-5-7-21(19,20)8-6-16/h9H,4-8H2,1-3H3
• InChIKey: KKZQVYJYLIVNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-6-ethyl-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90349674
• LogD (pH = 7.4): -0.90349627
• Log P: -0.90349627
• 摩尔折射率: 80.8588 cm^3
• 极化性: 31.235855 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: -0.79
• LOG S: -2.11
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 2