N-(2H-1,3-benzodioxol-5-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 214742
• Molecular Formular: C23H19NO6
• Molecular Mass: 405.40006
• Monoisotopic Mass: 405.12123733
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)Nc1cc2c(OCO2)cc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H19NO6/c1-11-6-18-21(22-20(11)12(2)9-27-22)13(3)15(23(26)30-18)8-19(25)24-14-4-5-16-17(7-14)29-10-28-16/h4-7,9H,8,10H2,1-3H3,(H,24,25)
• InChIKey: IAUZFSWMAGMLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164270652
• PubChem CID: 4968143

CALCULATED PROPERTIES

• Acid pKa: 10.855088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8461313
• LogD (pH = 7.4): 3.845981
• Log P: 3.8461332
• Molar Refractivity: 109.4218 cm^3
• Polarizability: 42.39111 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