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

• ChemBase ID: 388818
• Molecular Formular: C29H25N3O5
• Molecular Mass: 495.5259
• Monoisotopic Mass: 495.17942092
• SMILES: n1c(oc(c1CNC(=O)c1cc2c(cc1)cccc2)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H25N3O5/c1-18-25(16-30-27(33)22-8-7-19-5-3-4-6-21(19)15-22)32-29(36-18)20-9-11-23(12-10-20)31-28(34)26-14-13-24(37-26)17-35-2/h3-15H,16-17H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: FXRZLYMMIBKURU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(naphthalen-2-ylformamido)methyl]-1,3-oxazol-2-yl}phenyl)furan-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(naphthalen-2-ylformamido)methyl]-1,3-oxazol-2-yl}phenyl)furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(2-naphthoylamino)methyl]-1,3-oxazol-2-yl}phenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9571097
• LogD (pH = 7.4): 3.9570034
• Log P: 3.9571161
• Molar Refractivity: 150.9034 cm^3
• Polarizability: 53.962925 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: 3.63
• LOG S: -7.72
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 7