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

• ChemBase ID: 679147
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: c12c(noc1CCN(C2)CC(=O)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c24-19(25)14-23-12-11-18-17(13-23)21(22-26-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,20H,11-14H2,(H,24,25)
• InChIKey: ZQIXQABNNACILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid
• IUPAC Traditional name: [3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid
• Synonyms: [3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5619477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43888
• LogD (pH = 7.4): 0.34129485
• Log P: 0.43978673
• Molar Refractivity: 99.4077 cm^3
• Polarizability: 37.685024 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -6.62
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5