N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}furan-2-carboxamide

• ChemBase ID: 316420
• Molecular Formular: C18H19N3O5S
• Molecular Mass: 389.42556
• Monoisotopic Mass: 389.10454172
• SMILES: c1(nc(c(o1)C)CNC(=O)c1occc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1ccco1
• InChI: InChI=1S/C18H19N3O5S/c1-3-27(23,24)21-14-8-5-4-7-13(14)18-20-15(12(2)26-18)11-19-17(22)16-9-6-10-25-16/h4-10,21H,3,11H2,1-2H3,(H,19,22)
• InChIKey: NDQXWQONFKXFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}furan-2-carboxamide
• Synonyms: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.772896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96006304
• LogD (pH = 7.4): 0.82917637
• Log P: 0.96211314
• Molar Refractivity: 109.0307 cm^3
• Polarizability: 38.551044 Å^3
• Polar Surface Area: 114.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.47
• LOG S: -4.17
• Polar Surface Area: 114.44 Å^2
• Rotatable Bonds: 5