2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 517589
• Molecular Formular: C19H18FNO4
• Molecular Mass: 343.3489232
• Monoisotopic Mass: 343.12198628
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18FNO4/c20-15-3-1-13(2-4-15)14-7-8-21(10-14)19(22)11-23-16-5-6-17-18(9-16)25-12-24-17/h1-6,9,14H,7-8,10-12H2
• InChIKey: UZJXGRZURFNSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-[(1,3-benzodioxol-5-yloxy)acetyl]-3-(4-fluorophenyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580807
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.604477
• LogD (pH = 7.4): 2.604477
• Log P: 2.604477
• Molar Refractivity: 88.3123 cm^3
• Polarizability: 34.296055 Å^3
• Polar Surface Area: 48.0 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: 3.02
• LOG S: -4.28
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4