(2R)-2-hydroxy-3-methyl-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one

• ChemBase ID: 710851
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c12c(noc2CCN(C(=O)[C@@H](C(C)C)O)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC([C@H](C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)O)C
• InChI: InChI=1S/C21H22N2O3/c1-13(2)20(24)21(25)23-11-10-18-17(12-23)19(22-26-18)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,20,24H,10-12H2,1-2H3/t20-/m1/s1
• InChIKey: JWLISGWQRWCFDI-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-3-methyl-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• IUPAC Traditional name: (2R)-2-hydroxy-3-methyl-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• Synonyms: (2R)-3-methyl-1-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.945577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8988342
• LogD (pH = 7.4): 2.898833
• Log P: 2.8988342
• Molar Refractivity: 100.0175 cm^3
• Polarizability: 40.62111 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.14
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3