N-[2-(5-methyl-4-{[3-(1H-pyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]-3-phenoxypropanamide

• ChemBase ID: 451373
• Molecular Formular: C26H27N5O4
• Molecular Mass: 473.52368
• Monoisotopic Mass: 473.20630437
• SMILES: c1(nc(c(o1)C)CNC(=O)CCn1nccc1)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)CCn1cccn1)CCOc1ccccc1
• InChI: InChI=1S/C26H27N5O4/c1-19-23(18-27-24(32)12-16-31-15-7-14-28-31)30-26(35-19)21-10-5-6-11-22(21)29-25(33)13-17-34-20-8-3-2-4-9-20/h2-11,14-15H,12-13,16-18H2,1H3,(H,27,32)(H,29,33)
• InChIKey: FTADUGULSLKNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methyl-4-{[3-(1H-pyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]-3-phenoxypropanamide
• IUPAC Traditional name: N-[2-(5-methyl-4-{[3-(pyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]-3-phenoxypropanamide
• Synonyms: N-{2-[5-methyl-4-({[3-(1H-pyrazol-1-yl)propanoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.630509
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.496492
• LogD (pH = 7.4): 2.496626
• Log P: 2.49663
• Molar Refractivity: 153.0399 cm^3
• Polarizability: 50.32652 Å^3
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.49
• LOG S: -5.97
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 11