1-benzyl-3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrrolidine

• ChemBase ID: 352602
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: c12c(noc1CCN(C2)C1CN(CC1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-3-7-18(8-4-1)15-25-13-11-20(16-25)26-14-12-22-21(17-26)23(24-27-22)19-9-5-2-6-10-19/h1-10,20H,11-17H2
• InChIKey: HFFUQRHSUXRNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrrolidine
• IUPAC Traditional name: 1-benzyl-3-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrrolidine
• Synonyms: 5-(1-benzyl-3-pyrrolidinyl)-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37256363
• LogD (pH = 7.4): 1.9604545
• Log P: 3.7347713
• Molar Refractivity: 109.3027 cm^3
• Polarizability: 43.171947 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -3.08
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4