3-phenyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

• ChemBase ID: 574797
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: n1c(cc(o1)CN1CC(CC1)(c1ccccc1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(C1)Cc1onc(c1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c23-20(17-9-5-2-6-10-17)11-12-22(15-20)14-18-13-19(21-24-18)16-7-3-1-4-8-16/h1-10,13,23H,11-12,14-15H2
• InChIKey: XZEXXLSXZARWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-phenyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
• Synonyms: 3-phenyl-1-[(3-phenylisoxazol-5-yl)methyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.669426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1893759
• LogD (pH = 7.4): 1.9219794
• Log P: 3.1386065
• Molar Refractivity: 94.0455 cm^3
• Polarizability: 37.509842 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: 1.87
• LOG S: -2.12
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4