N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 649284
• Molecular Formular: C17H15N3O5S2
• Molecular Mass: 405.4481
• Monoisotopic Mass: 405.0453126
• SMILES: S1(=O)(=O)CC(NC(=O)c2nc(oc2)COc2cc3nc(sc3cc2)C)C=C1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H15N3O5S2/c1-10-18-13-6-12(2-3-15(13)26-10)24-8-16-20-14(7-25-16)17(21)19-11-4-5-27(22,23)9-11/h2-7,11H,8-9H2,1H3,(H,19,21)
• InChIKey: WOGUBBKCESXYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.326685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3716423
• LogD (pH = 7.4): 0.37476665
• Log P: 0.37481126
• Molar Refractivity: 96.7458 cm^3
• Polarizability: 38.989132 Å^3
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.54
• LOG S: -3.0
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 5