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

• ChemBase ID: 523400
• Molecular Formular: C16H16N2O5
• Molecular Mass: 316.30864
• Monoisotopic Mass: 316.10592162
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C16H16N2O5/c19-16(18-5-1-2-6-18)12-8-21-15(17-12)9-20-11-3-4-13-14(7-11)23-10-22-13/h3-4,7-8H,1-2,5-6,9-10H2
• InChIKey: XRUOXTJMXACCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(pyrrolidine-1-carbonyl)-1,3-oxazole
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(pyrrolidine-1-carbonyl)-1,3-oxazole
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)methyl]-4-(1-pyrrolidinylcarbonyl)-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2679791
• LogD (pH = 7.4): 1.2679791
• Log P: 1.2679791
• Molar Refractivity: 78.9779 cm^3
• Polarizability: 30.468622 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.64
• LOG S: -1.73
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4