2-(1,2-oxazol-5-yl)-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenol

• ChemBase ID: 849598
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c1(c2oncc2)cc(c2cc(C(N3CCCC3)C)ccc2)ccc1O
• Canonical SMILES: CC(c1cccc(c1)c1ccc(c(c1)c1ccno1)O)N1CCCC1
• InChI: InChI=1S/C21H22N2O2/c1-15(23-11-2-3-12-23)16-5-4-6-17(13-16)18-7-8-20(24)19(14-18)21-9-10-22-25-21/h4-10,13-15,24H,2-3,11-12H2,1H3
• InChIKey: QPKMTNXKOVBWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-oxazol-5-yl)-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenol
• IUPAC Traditional name: 2-(1,2-oxazol-5-yl)-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenol
• Synonyms: 3-isoxazol-5-yl-3'-(1-pyrrolidin-1-ylethyl)biphenyl-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.602896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6167797
• LogD (pH = 7.4): 1.845905
• Log P: 2.8714
• Molar Refractivity: 100.1333 cm^3
• Polarizability: 40.75526 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -3.38
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4