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

• ChemBase ID: 214584
• Molecular Formular: C23H19NO6
• Molecular Mass: 405.40006
• Monoisotopic Mass: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H19NO6/c1-11-13(3)29-19-9-20-16(7-15(11)19)12(2)17(23(26)30-20)8-22(25)24-14-4-5-18-21(6-14)28-10-27-18/h4-7,9H,8,10H2,1-3H3,(H,24,25)
• InChIKey: HHYPMLFJEOQWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270494
• PubChem CID: 4967879

CALCULATED PROPERTIES

• Acid pKa: 10.942943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5322716
• LogD (pH = 7.4): 3.5321488
• Log P: 3.532273
• Molar Refractivity: 109.5303 cm^3
• Polarizability: 42.387924 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