N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]quinoxaline-5-carboxamide

• ChemBase ID: 854738
• Molecular Formular: C27H23N5O5
• Molecular Mass: 497.50202
• Monoisotopic Mass: 497.16991886
• SMILES: n1c(oc(c1CNC(=O)c1c2nccnc2ccc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C27H23N5O5/c1-16-22(14-30-25(33)20-4-3-5-21-24(20)29-13-12-28-21)32-27(36-16)17-6-8-18(9-7-17)31-26(34)23-11-10-19(37-23)15-35-2/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: NJBZUZOYBJQJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]quinoxaline-5-carboxamide
• IUPAC Traditional name: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]quinoxaline-5-carboxamide
• Synonyms: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9633875
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.293462
• LogD (pH = 7.4): 2.293359
• Log P: 2.293472
• Molar Refractivity: 145.8456 cm^3
• Polarizability: 52.205334 Å^3
• Polar Surface Area: 132.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.28
• LOG S: -6.75
• Polar Surface Area: 132.38 Å^2
• Rotatable Bonds: 7