2-(1H-imidazol-1-yl)-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 865512
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c12c(noc2CCN(C(=O)C(n2cncc2)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c1-15(26-12-10-23-14-26)22(27)25-11-9-20-19(13-25)21(24-28-20)18-8-4-6-16-5-2-3-7-17(16)18/h2-8,10,12,14-15H,9,11,13H2,1H3
• InChIKey: QZOLXBFCBKKXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• Synonyms: 5-[2-(1H-imidazol-1-yl)propanoyl]-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0881824
• LogD (pH = 7.4): 2.5521288
• Log P: 2.6083682
• Molar Refractivity: 106.6701 cm^3
• Polarizability: 42.725853 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -3.98
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3