N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 685694
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)(CO)C
• InChI: InChI=1S/C19H24N2O5/c1-19(11-22,12-23)20-18(24)17-9-16(26-21-17)10-25-15-7-6-13-4-2-3-5-14(13)8-15/h6-9,22-23H,2-5,10-12H2,1H3,(H,20,24)
• InChIKey: BISUFZZUWJQKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.375243
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6971548
• LogD (pH = 7.4): 1.6971507
• Log P: 1.6971548
• Molar Refractivity: 96.4316 cm^3
• Polarizability: 36.415817 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.78
• LOG S: -3.35
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 7