N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 401021
• Molecular Formular: C20H18N2O5S
• Molecular Mass: 398.43232
• Monoisotopic Mass: 398.09364269
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3oc(nc3cc2)Cc2ccc(cc2)OC)C=C1
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C20H18N2O5S/c1-26-16-5-2-13(3-6-16)10-19-22-17-7-4-14(11-18(17)27-19)20(23)21-15-8-9-28(24,25)12-15/h2-9,11,15H,10,12H2,1H3,(H,21,23)
• InChIKey: CFBFHKXORRIUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(4-methoxybenzyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2901609
• LogD (pH = 7.4): 1.2901634
• Log P: 1.2901634
• Molar Refractivity: 102.7851 cm^3
• Polarizability: 41.118378 Å^3
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.37
• LOG S: -3.27
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 5