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

• ChemBase ID: 472225
• Molecular Formular: C27H25N3O6
• Molecular Mass: 487.5039
• Monoisotopic Mass: 487.17433554
• SMILES: n1c(oc(c1CNC(=O)C1Oc2c(C1)cccc2)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C27H25N3O6/c1-16-21(14-28-25(31)24-13-18-5-3-4-6-22(18)36-24)30-27(34-16)17-7-9-19(10-8-17)29-26(32)23-12-11-20(35-23)15-33-2/h3-12,24H,13-15H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: UJLJQFWKCXTMOW-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]-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• Synonyms: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.956207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8822072
• LogD (pH = 7.4): 2.882099
• Log P: 2.8822134
• Molar Refractivity: 142.7997 cm^3
• Polarizability: 50.339752 Å^3
• Polar Surface Area: 115.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.21
• LOG S: -6.01
• Polar Surface Area: 115.83 Å^2
• Rotatable Bonds: 7