2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(3-methoxypropyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 370163
• Molecular Formular: C17H20N2O6
• Molecular Mass: 348.3505
• Monoisotopic Mass: 348.13213637
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CCCOC)C
• Canonical SMILES: COCCCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H20N2O6/c1-19(6-3-7-21-2)17(20)13-9-23-16(18-13)10-22-12-4-5-14-15(8-12)25-11-24-14/h4-5,8-9H,3,6-7,10-11H2,1-2H3
• InChIKey: QCCQILFZCWCSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(3-methoxypropyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(3-methoxypropyl)-N-methyl-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-(3-methoxypropyl)-N-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.87516594
• LogD (pH = 7.4): 0.87516594
• Log P: 0.87516594
• Molar Refractivity: 87.3458 cm^3
• Polarizability: 33.745388 Å^3
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.28
• LOG S: -2.81
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 8