2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 601347
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c12c(noc1CCN(C2)Cc1c(c(=O)c(c[nH]1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H23N3O3/c1-13-10-22-18(14(2)21(13)25)12-24-8-7-19-17(11-24)20(23-27-19)15-5-4-6-16(9-15)26-3/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,22,25)
• InChIKey: PUYDXYPITZBEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.837635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2943034
• LogD (pH = 7.4): 2.5246074
• Log P: 2.624373
• Molar Refractivity: 105.9997 cm^3
• Polarizability: 40.751537 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -2.5