2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole

• ChemBase ID: 548909
• Molecular Formular: C24H21N3O2
• Molecular Mass: 383.44244
• Monoisotopic Mass: 383.16337693
• SMILES: c12c(noc2CCN(C1)C(=O)c1[nH]ccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H21N3O2/c28-24(20-12-7-14-25-20)27-15-13-21-19(16-27)23(26-29-21)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,22,25H,13,15-16H2
• InChIKey: LRDMQRVBTKNTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole
• IUPAC Traditional name: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole
• Synonyms: 3-(diphenylmethyl)-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.73383
• LogD (pH = 7.4): 3.7338302
• Log P: 3.7338305
• Molar Refractivity: 112.9011 cm^3
• Polarizability: 42.181355 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.64
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4