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

• ChemBase ID: 787570
• Molecular Formular: C20H24N2O6
• Molecular Mass: 388.41436
• Monoisotopic Mass: 388.1634365
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC(OCC1)CC(C)C
• Canonical SMILES: CC(CC1OCCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H24N2O6/c1-13(2)7-15-9-22(5-6-24-15)20(23)16-10-26-19(21-16)11-25-14-3-4-17-18(8-14)28-12-27-17/h3-4,8,10,13,15H,5-7,9,11-12H2,1-2H3
• InChIKey: IDMKVXMTABABQN-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-methylpropyl)morpholine
• IUPAC Traditional name: 4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-2-(2-methylpropyl)morpholine
• Synonyms: 4-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-isobutylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3143663
• LogD (pH = 7.4): 2.3143663
• Log P: 2.3143663
• Molar Refractivity: 98.6038 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: 0.86
• LOG S: -2.77
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 6