4-(methoxymethyl)-6-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine

• ChemBase ID: 601917
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)COC)c1c2c(ccc1)cccc2
• Canonical SMILES: COCc1ncnc(c1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c1-27-13-16-11-21(24-14-23-16)26-10-9-20-19(12-26)22(25-28-20)18-8-4-6-15-5-2-3-7-17(15)18/h2-8,11,14H,9-10,12-13H2,1H3
• InChIKey: DCGZHDALOPSCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5407562
• LogD (pH = 7.4): 3.552098
• Log P: 3.5522447
• Molar Refractivity: 109.0758 cm^3
• Polarizability: 42.821175 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.42
• LOG S: -3.98
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4