(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 207824
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCCCCC1)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCCC1)O
• InChI: InChI=1S/C25H29NO6/c1-29-20-11-8-16(23(30-2)25(20)31-3)14-21-22(28)17-9-10-19(27)18(24(17)32-21)15-26-12-6-4-5-7-13-26/h8-11,14,27H,4-7,12-13,15H2,1-3H3/b21-14-
• InChIKey: KBVDOOXMWPDGPW-STZFKDTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164263734
• PubChem CID: 1781464

CALCULATED PROPERTIES

• Acid pKa: 6.135313
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6786342
• LogD (pH = 7.4): 2.361792
• Log P: 2.3519914
• Molar Refractivity: 123.7025 cm^3
• Polarizability: 47.122616 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds