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 ID: 827878
• Molecular Formular: C14H20N2O4S2
• Molecular Mass: 344.4496
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.260533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91510165
• LogD (pH = 7.4): 0.91509646
• Log P: 0.91510177
• Molar Refractivity: 83.5447 cm^3
• Polarizability: 33.261948 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -2.95
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4