2,5-dimethyl-N-{3-[5-methyl-4-({[4-(propan-2-yloxy)phenyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide

• ChemBase ID: 357070
• Molecular Formular: C28H29N3O5
• Molecular Mass: 487.54696
• Monoisotopic Mass: 487.21072104
• SMILES: c1(C(=O)Nc2cc(c3nc(c(o3)C)CNC(=O)c3ccc(OC(C)C)cc3)ccc2)c(oc(c1)C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C28H29N3O5/c1-16(2)34-23-11-9-20(10-12-23)26(32)29-15-25-19(5)36-28(31-25)21-7-6-8-22(14-21)30-27(33)24-13-17(3)35-18(24)4/h6-14,16H,15H2,1-5H3,(H,29,32)(H,30,33)
• InChIKey: DUTCDOATUXAEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-{3-[5-methyl-4-({[4-(propan-2-yloxy)phenyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide
• IUPAC Traditional name: N-[3-(4-{[(4-isopropoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethylfuran-3-carboxamide
• Synonyms: N-[3-(4-{[(4-isopropoxybenzoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.004885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2666903
• LogD (pH = 7.4): 4.2666845
• Log P: 4.266695
• Molar Refractivity: 149.0611 cm^3
• Polarizability: 51.830685 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.37
• LOG S: -7.97
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 7