2-benzyl-5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 757942
• Molecular Formular: C25H21FN2O2
• Molecular Mass: 400.4448432
• Monoisotopic Mass: 400.15870614
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)Cc2ccccc2)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C25H21FN2O2/c26-21-9-6-18(7-10-21)20-12-13-28(16-20)25(29)19-8-11-23-22(15-19)27-24(30-23)14-17-4-2-1-3-5-17/h1-11,15,20H,12-14,16H2
• InChIKey: CSOPMYQWQSKRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-benzyl-5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-benzyl-5-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6225376
• LogD (pH = 7.4): 4.6225386
• Log P: 4.6225386
• Molar Refractivity: 113.0815 cm^3
• Polarizability: 43.893127 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.35
• LOG S: -6.94
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4