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

• ChemBase ID: 358051
• Molecular Formular: C18H20N2O6
• Molecular Mass: 360.3612
• Monoisotopic Mass: 360.13213637
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C18H20N2O6/c1-20(8-13-3-2-6-22-13)18(21)14-9-24-17(19-14)10-23-12-4-5-15-16(7-12)26-11-25-15/h4-5,7,9,13H,2-3,6,8,10-11H2,1H3
• InChIKey: YTMMZVIGUJCMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2807708
• LogD (pH = 7.4): 1.2807708
• Log P: 1.2807708
• Molar Refractivity: 89.6916 cm^3
• Polarizability: 34.861614 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: -0.5
• LOG S: -2.71
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 6