N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-3-(pyridin-4-yl)propanamide

• ChemBase ID: 720778
• Molecular Formular: C27H26N4O3
• Molecular Mass: 454.52034
• Monoisotopic Mass: 454.20049071
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1ccncc1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1)CCc1ccncc1
• InChI: InChI=1S/C27H26N4O3/c1-19-24(18-29-25(32)12-11-20-13-15-28-16-14-20)31-27(34-19)22-9-5-6-10-23(22)30-26(33)17-21-7-3-2-4-8-21/h2-10,13-16H,11-12,17-18H2,1H3,(H,29,32)(H,30,33)
• InChIKey: ZMVPTCOZFQJVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-3-(pyridin-4-yl)propanamide
• Synonyms: N-[(5-methyl-2-{2-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-3-(4-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.578304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1822731
• LogD (pH = 7.4): 3.2970982
• Log P: 3.298842
• Molar Refractivity: 141.1646 cm^3
• Polarizability: 50.089703 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -6.27
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 9