(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-{[butyl(methyl)amino]methyl}-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 208244
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c2ccc(c1CN(CCCC)C)O
• Canonical SMILES: CCCCN(Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)/C2=O)C
• InChI: InChI=1S/C22H23NO5/c1-3-4-9-23(2)12-16-17(24)7-6-15-21(25)20(28-22(15)16)11-14-5-8-18-19(10-14)27-13-26-18/h5-8,10-11,24H,3-4,9,12-13H2,1-2H3/b20-11-
• InChIKey: ORLNHQOWSHVYEK-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-{[butyl(methyl)amino]methyl}-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-{[butyl(methyl)amino]methyl}-6-hydroxy-1-benzofuran-3-one

Database IDs

• PubChem SID: 164264154
• PubChem CID: 1783177

CALCULATED PROPERTIES

• Acid pKa: 6.037621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.913099
• LogD (pH = 7.4): 2.5202456
• Log P: 2.5030842
• Molar Refractivity: 107.2104 cm^3
• Polarizability: 40.911045 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds