4-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpyrimidine

• ChemBase ID: 623200
• Molecular Formular: C24H22N4O
• Molecular Mass: 382.45768
• Monoisotopic Mass: 382.17936134
• SMILES: c12c(noc1CCN(C2)c1nc(ncc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1nccc(n1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c1-17-25-14-12-22(26-17)28-15-13-21-20(16-28)24(27-29-21)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-12,14,23H,13,15-16H2,1H3
• InChIKey: FHTGZZDNGFKPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpyrimidine
• IUPAC Traditional name: 4-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpyrimidine
• Synonyms: 3-(diphenylmethyl)-5-(2-methylpyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1521845
• LogD (pH = 7.4): 4.9479685
• Log P: 4.979475
• Molar Refractivity: 115.4238 cm^3
• Polarizability: 42.674614 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.67
• LOG S: -5.12
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4