4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-2,2-diethylmorpholine

• ChemBase ID: 685616
• Molecular Formular: C20H24N2O6
• Molecular Mass: 388.41436
• Monoisotopic Mass: 388.1634365
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC(OCC1)(CC)CC
• Canonical SMILES: CCC1(CC)OCCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O6/c1-3-20(4-2)12-22(7-8-28-20)19(23)15-10-25-18(21-15)11-24-14-5-6-16-17(9-14)27-13-26-16/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
• InChIKey: YKTDSZUSHPEQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-2,2-diethylmorpholine
• IUPAC Traditional name: 4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-2,2-diethylmorpholine
• Synonyms: 4-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2,2-diethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3858778
• LogD (pH = 7.4): 2.3858778
• Log P: 2.3858778
• Molar Refractivity: 98.6164 cm^3
• Polarizability: 38.515533 Å^3
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.05
• LOG S: -2.93
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 6