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

• ChemBase ID: 319820
• Molecular Formular: C16H18N2O7
• Molecular Mass: 350.32332
• Monoisotopic Mass: 350.11140093
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C)O
• InChI: InChI=1S/C16H18N2O7/c1-18(5-10(20)6-19)16(21)12-7-23-15(17-12)8-22-11-2-3-13-14(4-11)25-9-24-13/h2-4,7,10,19-20H,5-6,8-9H2,1H3
• InChIKey: VVTBTYYPHJIZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98253
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.45825523
• LogD (pH = 7.4): -0.45825535
• Log P: -0.45825523
• Molar Refractivity: 83.6917 cm^3
• Polarizability: 32.53674 Å^3
• Polar Surface Area: 114.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -1.75
• LOG S: -1.57
• Polar Surface Area: 114.49 Å^2
• Rotatable Bonds: 7