N-(2-{6-[(1E)-(hydroxyimino)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylpropanamide

• ChemBase ID: 200690
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=O)CC)C)/C=N/O)OC
• Canonical SMILES: O/N=C/c1c(CCN(C(=O)CC)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C15H20N2O5/c1-4-13(18)17(2)6-5-10-7-12-15(22-9-21-12)14(20-3)11(10)8-16-19/h7-8,19H,4-6,9H2,1-3H3/b16-8+
• InChIKey: DSHPENJJNQMOGW-LZYBPNLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{6-[(1E)-(hydroxyimino)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylpropanamide
• IUPAC Traditional name: N-(2-{6-[(1E)-(hydroxyimino)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylpropanamide

Database IDs

• PubChem SID: 164256600
• PubChem CID: 16399691

CALCULATED PROPERTIES

• Acid pKa: 7.1994767
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3096235
• LogD (pH = 7.4): 0.9084007
• Log P: 1.3182783
• Molar Refractivity: 80.8896 cm^3
• Polarizability: 30.88379 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds