4-(4-methoxynaphthalen-1-yl)-3-methyl-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one

• ChemBase ID: 670139
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c12c(C(c3c4c(c(cc3)OC)cccc4)CC(=O)N1)c(no2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)C1CC(=O)Nc2c1c(C)no2
• InChI: InChI=1S/C18H16N2O3/c1-10-17-14(9-16(21)19-18(17)23-20-10)12-7-8-15(22-2)13-6-4-3-5-11(12)13/h3-8,14H,9H2,1-2H3,(H,19,21)
• InChIKey: FCPKUSREEZUJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxynaphthalen-1-yl)-3-methyl-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(4-methoxynaphthalen-1-yl)-3-methyl-4H,5H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• Synonyms: 4-(4-methoxy-1-naphthyl)-3-methyl-4,7-dihydroisoxazolo[5,4-b]pyridin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.095172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3543448
• LogD (pH = 7.4): 2.3462152
• Log P: 2.354454
• Molar Refractivity: 87.0297 cm^3
• Polarizability: 33.675453 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.01
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 2