N-(2H-1,3-benzodioxol-5-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 213792
• Molecular Formular: C23H19NO6
• Molecular Mass: 405.40006
• Monoisotopic Mass: 405.12123733
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1cc3c(OCO3)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H19NO6/c1-11-9-27-21-13(3)22-16(7-15(11)21)12(2)17(23(26)30-22)8-20(25)24-14-4-5-18-19(6-14)29-10-28-18/h4-7,9H,8,10H2,1-3H3,(H,24,25)
• InChIKey: FBEHRLCDFONXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164269702
• PubChem CID: 4868936

CALCULATED PROPERTIES

• Acid pKa: 10.94163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8461316
• LogD (pH = 7.4): 3.8460085
• Log P: 3.8461332
• Molar Refractivity: 109.4218 cm^3
• Polarizability: 42.39054 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds