3-(dimethyl-1,2-oxazol-4-yl)-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}propanamide

• ChemBase ID: 524251
• Molecular Formular: C15H19N3O4S2
• Molecular Mass: 369.45906
• Monoisotopic Mass: 369.0816981
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)CCc1c(onc1C)C)scc2
• Canonical SMILES: O=C(NC1CN(C)S(=O)(=O)c2c1scc2)CCc1c(C)noc1C
• InChI: InChI=1S/C15H19N3O4S2/c1-9-11(10(2)22-17-9)4-5-14(19)16-12-8-18(3)24(20,21)13-6-7-23-15(12)13/h6-7,12H,4-5,8H2,1-3H3,(H,16,19)
• InChIKey: PYRQAPTTZYQMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}propanamide
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}propanamide
• Synonyms: 3-(3,5-dimethylisoxazol-4-yl)-N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.107137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7466986
• LogD (pH = 7.4): 0.7467444
• Log P: 0.7467526
• Molar Refractivity: 91.0237 cm^3
• Polarizability: 35.067165 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -3.17
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4