2,6-dihydroxy-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase ID: 532012
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1(C(=O)NCc2cc(no2)CC(C)C)c(O)cccc1O
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1c(O)cccc1O)C
• InChI: InChI=1S/C15H18N2O4/c1-9(2)6-10-7-11(21-17-10)8-16-15(20)14-12(18)4-3-5-13(14)19/h3-5,7,9,18-19H,6,8H2,1-2H3,(H,16,20)
• InChIKey: BRLIFWAUJSPBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}benzamide
• Synonyms: 2,6-dihydroxy-N-[(3-isobutylisoxazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0365305
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3116906
• LogD (pH = 7.4): 3.2225435
• Log P: 3.312945
• Molar Refractivity: 78.295 cm^3
• Polarizability: 29.130693 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.38
• LOG S: -3.62
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5