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

• ChemBase ID: 573537
• Molecular Formular: C25H26N4O5
• Molecular Mass: 462.49774
• Monoisotopic Mass: 462.19031995
• SMILES: n1c(oc(c1CNC(=O)c1c(cc([nH]1)C)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C25H26N4O5/c1-14-11-15(2)27-22(14)24(31)26-12-20-16(3)33-25(29-20)17-5-7-18(8-6-17)28-23(30)21-10-9-19(34-21)13-32-4/h5-11,27H,12-13H2,1-4H3,(H,26,31)(H,28,30)
• InChIKey: BJOVAHNOXKURFJ-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]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• Synonyms: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9635515
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.680501
• LogD (pH = 7.4): 2.6803946
• Log P: 2.6805074
• Molar Refractivity: 139.2804 cm^3
• Polarizability: 47.73832 Å^3
• Polar Surface Area: 122.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.31
• LOG S: -7.19
• Polar Surface Area: 122.39 Å^2
• Rotatable Bonds: 7