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

• ChemBase ID: 401923
• Molecular Formular: C24H22N4O5
• Molecular Mass: 446.45528
• Monoisotopic Mass: 446.15901982
• SMILES: n1c(oc(c1CNC(=O)c1cnccc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cccnc1
• InChI: InChI=1S/C24H22N4O5/c1-15-20(13-26-22(29)17-4-3-11-25-12-17)28-24(32-15)16-5-7-18(8-6-16)27-23(30)21-10-9-19(33-21)14-31-2/h3-12H,13-14H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: ZNOOVTGTSRRNRF-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]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]pyridine-3-carboxamide
• Synonyms: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: 1.7
• LOG S: -5.92

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 10.962568
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7448865
• LogD (pH = 7.4): 1.7497897
• Log P: 1.749967
• Molar Refractivity: 132.2963 cm^3
• Polarizability: 45.60475 Å^3
• Polar Surface Area: 119.49 Å^2