N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 535186
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3oc(nc3cc2)C)C=C1
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H12N2O4S/c1-8-14-11-3-2-9(6-12(11)19-8)13(16)15-10-4-5-20(17,18)7-10/h2-6,10H,7H2,1H3,(H,15,16)
• InChIKey: WAOMCPXWBOKFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-methyl-1,3-benzoxazole-6-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-methyl-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.500492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38651112
• LogD (pH = 7.4): -0.38650522
• Log P: -0.38650513
• Molar Refractivity: 71.6 cm^3
• Polarizability: 29.035957 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -0.32
• LOG S: -2.37