N-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 721668
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NC(=O)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C21H20N2O5/c1-25-18-9-5-6-14-10-15(11-28-20(14)18)22-21(24)17-12-27-19(23-17)13-26-16-7-3-2-4-8-16/h2-9,12,15H,10-11,13H2,1H3,(H,22,24)
• InChIKey: RVLRMYSACSBTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.303603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.601306
• LogD (pH = 7.4): 2.6013012
• Log P: 2.6013062
• Molar Refractivity: 100.7685 cm^3
• Polarizability: 38.877213 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -3.56
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6