5-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole

• ChemBase ID: 661620
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c1(onc(c1)C)C1N(CC2=Cc3c(OC2)c(OC)ccc3)CCC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC1c1onc(c1)C
• InChI: InChI=1S/C19H22N2O3/c1-13-9-18(24-20-13)16-6-4-8-21(16)11-14-10-15-5-3-7-17(22-2)19(15)23-12-14/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3
• InChIKey: AECXIIGAQXGMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• IUPAC Traditional name: 5-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• Synonyms: 5-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3-methylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.002192676
• LogD (pH = 7.4): 1.733532
• Log P: 2.2963374
• Molar Refractivity: 93.3759 cm^3
• Polarizability: 35.491997 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.85
• LOG S: -3.01
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4