N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]but-3-enamide

• ChemBase ID: 653237
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: n1c(oc(c1CNC(=O)CC=C)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: C=CCC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C23H24N4O3/c1-3-6-21(28)25-15-20-16(2)30-23(27-20)18-8-4-9-19(13-18)26-22(29)11-10-17-7-5-12-24-14-17/h3-5,7-9,12-14H,1,6,10-11,15H2,2H3,(H,25,28)(H,26,29)
• InChIKey: VJSRXJZNIFDFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]but-3-enamide
• IUPAC Traditional name: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]but-3-enamide
• Synonyms: N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-3-butenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2137027
• LogD (pH = 7.4): 2.304296
• Log P: 2.3056188
• Molar Refractivity: 125.7147 cm^3
• Polarizability: 43.934467 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: 1.5
• LOG S: -5.47
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 9