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

• ChemBase ID: 422860
• Molecular Formular: C29H25N3O5
• Molecular Mass: 495.5259
• Monoisotopic Mass: 495.17942092
• SMILES: c1(nc(c(o1)C)CNC(=O)c1oc2c(c1)cccc2)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cc2c(o1)cccc2)CCOc1ccccc1
• InChI: InChI=1S/C29H25N3O5/c1-19-24(18-30-28(34)26-17-20-9-5-8-14-25(20)37-26)32-29(36-19)22-12-6-7-13-23(22)31-27(33)15-16-35-21-10-3-2-4-11-21/h2-14,17H,15-16,18H2,1H3,(H,30,34)(H,31,33)
• InChIKey: IOARIMOJQIFAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1-benzofuran-2-carboxamide
• Synonyms: N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.428784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.090478
• LogD (pH = 7.4): 4.0904775
• Log P: 4.0904813
• Molar Refractivity: 149.3273 cm^3
• Polarizability: 53.99468 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.46
• LOG S: -7.58
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 9