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

• ChemBase ID: 656943
• Molecular Formular: C21H17N3O2
• Molecular Mass: 343.37858
• Monoisotopic Mass: 343.1320768
• SMILES: c12c(noc2CCN(C1)C(=O)c1[nH]ccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H17N3O2/c25-21(18-9-4-11-22-18)24-12-10-19-17(13-24)20(23-26-19)16-8-3-6-14-5-1-2-7-15(14)16/h1-9,11,22H,10,12-13H2
• InChIKey: YYXWJXPFMNMDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1138823
• LogD (pH = 7.4): 3.1138823
• Log P: 3.1138825
• Molar Refractivity: 100.1326 cm^3
• Polarizability: 39.736435 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.71
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2