3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-4H-chromen-4-one

• ChemBase ID: 442514
• Molecular Formular: C21H21NO2
• Molecular Mass: 319.39694
• Monoisotopic Mass: 319.15722892
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)c1coc2c(c1=O)cccc2)N1CCCC1
• InChI: InChI=1S/C21H21NO2/c1-15(22-11-4-5-12-22)16-7-6-8-17(13-16)19-14-24-20-10-3-2-9-18(20)21(19)23/h2-3,6-10,13-15H,4-5,11-12H2,1H3
• InChIKey: VPTJEVZZIWNQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}chromen-4-one
• Synonyms: 3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0677979
• LogD (pH = 7.4): 2.7696278
• Log P: 4.1013374
• Molar Refractivity: 96.2427 cm^3
• Polarizability: 37.135796 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -3.73
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3