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

• ChemBase ID: 201856
• Molecular Formular: C15H20N2O6
• Molecular Mass: 324.3291
• Monoisotopic Mass: 324.13213637
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=O)OCC)C)/C=N/O)OC
• Canonical SMILES: CCOC(=O)N(CCc1cc2OCOc2c(c1/C=N/O)OC)C
• InChI: InChI=1S/C15H20N2O6/c1-4-21-15(18)17(2)6-5-10-7-12-14(23-9-22-12)13(20-3)11(10)8-16-19/h7-8,19H,4-6,9H2,1-3H3/b16-8+
• InChIKey: MJACCDVQTDIQFY-LZYBPNLTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257766
• PubChem CID: 6874850

CALCULATED PROPERTIES

• Acid pKa: 7.0764756
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.582462
• LogD (pH = 7.4): 1.1054229
• Log P: 1.5938416
• Molar Refractivity: 82.6349 cm^3
• Polarizability: 31.621086 Å^3
• Polar Surface Area: 89.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds