4-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 455082
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(C2N(CC3=Cc4c(OC3)c(OC)ccc4)CCC2)c(onc1C)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H24N2O3/c1-13-19(14(2)25-21-13)17-7-5-9-22(17)11-15-10-16-6-4-8-18(23-3)20(16)24-12-15/h4,6,8,10,17H,5,7,9,11-12H2,1-3H3
• InChIKey: WLISTCUVYZHPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• Synonyms: 4-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3,5-dimethylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.03376778
• LogD (pH = 7.4): 1.7400924
• Log P: 2.5758975
• Molar Refractivity: 98.6481 cm^3
• Polarizability: 37.254704 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: 2.96
• LOG S: -3.21
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4