1-(methoxymethyl)-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}cyclobutane-1-carboxamide

• ChemBase编号: 827878
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)C1(COC)CCC1)scc2
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C14H20N2O4S2/c1-16-8-10(12-11(4-7-21-12)22(16,18)19)15-13(17)14(9-20-2)5-3-6-14/h4,7,10H,3,5-6,8-9H2,1-2H3,(H,15,17)
• InChIKey: XGOPDMFSJPOTQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.260533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91510165
• LogD (pH = 7.4): 0.91509646
• Log P: 0.91510177
• 摩尔折射率: 83.5447 cm^3
• 极化性: 33.261948 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.95
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4