5-(3,4-dimethylphenoxymethyl)-3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase ID: 560219
• Molecular Formular: C23H23FN2O3
• Molecular Mass: 394.4387232
• Monoisotopic Mass: 394.16927083
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)CC2)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H23FN2O3/c1-15-3-8-20(11-16(15)2)28-14-21-12-22(25-29-21)23(27)26-10-9-18(13-26)17-4-6-19(24)7-5-17/h3-8,11-12,18H,9-10,13-14H2,1-2H3
• InChIKey: LLNIRELUPLBLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenoxymethyl)-3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC Traditional name: 5-(3,4-dimethylphenoxymethyl)-3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• Synonyms: 5-[(3,4-dimethylphenoxy)methyl]-3-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.582556
• LogD (pH = 7.4): 4.582556
• Log P: 4.582556
• Molar Refractivity: 109.3595 cm^3
• Polarizability: 40.699303 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.07
• LOG S: -6.57
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5