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

• ChemBase ID: 859091
• Molecular Formular: C25H25N5O3
• Molecular Mass: 443.4977
• Monoisotopic Mass: 443.19573969
• SMILES: c1(nc(c(o1)C)CNC(=O)CCn1nc(cc1)C)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C25H25N5O3/c1-17-12-14-30(29-17)15-13-23(31)26-16-22-18(2)33-25(28-22)20-10-6-7-11-21(20)27-24(32)19-8-4-3-5-9-19/h3-12,14H,13,15-16H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: CFLXEAACAKGJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.105515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7271802
• LogD (pH = 7.4): 2.7282438
• Log P: 2.7282584
• Molar Refractivity: 147.6404 cm^3
• Polarizability: 47.695686 Å^3
• Polar Surface Area: 102.05 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: 1.33
• LOG S: -6.03
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 8