(2Z)-7-(azepan-1-ylmethyl)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 210671
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c2ccc(c1CN1CCCCCC1)O
• Canonical SMILES: O=C1/C(=C/c2ccc3c(c2)OCO3)/Oc2c1ccc(c2CN1CCCCCC1)O
• InChI: InChI=1S/C23H23NO5/c25-18-7-6-16-22(26)21(12-15-5-8-19-20(11-15)28-14-27-19)29-23(16)17(18)13-24-9-3-1-2-4-10-24/h5-8,11-12,25H,1-4,9-10,13-14H2/b21-12-
• InChIKey: WMBNTQJZLAXSOD-MTJSOVHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-7-(azepan-1-ylmethyl)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-7-(azepan-1-ylmethyl)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-1-benzofuran-3-one

Database IDs

• PubChem SID: 164266581
• PubChem CID: 1793784

CALCULATED PROPERTIES

• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.1357393
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7745662
• LogD (pH = 7.4): 2.4580402
• Log P: 2.44826
• Molar Refractivity: 110.0798 cm^3
• Polarizability: 42.025295 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds