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

• ChemBase ID: 741223
• Molecular Formular: C18H20N2O6
• Molecular Mass: 360.3612
• Monoisotopic Mass: 360.13213637
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC(OCC1)CC
• Canonical SMILES: CCC1OCCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N2O6/c1-2-12-8-20(5-6-22-12)18(21)14-9-24-17(19-14)10-23-13-3-4-15-16(7-13)26-11-25-15/h3-4,7,9,12H,2,5-6,8,10-11H2,1H3
• InChIKey: AINHXCVQGDEWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5827787
• LogD (pH = 7.4): 1.5827787
• Log P: 1.5827787
• Molar Refractivity: 89.4542 cm^3
• Polarizability: 34.861588 Å^3
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.02
• LOG S: -3.12
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 5