(2R)-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine

• ChemBase ID: 774525
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H]1NCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)[C@H]1CCCN1
• InChI: InChI=1S/C23H23N3O2/c27-23(20-7-4-13-24-20)26-14-12-21-19(15-26)22(25-28-21)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-11,20,24H,4,7,12-15H2/t20-/m1/s1
• InChIKey: QEKMSQSBRXSMOJ-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• IUPAC Traditional name: (2R)-2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• Synonyms: 3-biphenyl-4-yl-5-D-prolyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16315761
• LogD (pH = 7.4): 0.68591946
• Log P: 3.0437758
• Molar Refractivity: 108.9324 cm^3
• Polarizability: 44.273224 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -4.07
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3