N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 213917
• Molecular Formular: C23H19NO6
• Molecular Mass: 405.40006
• Monoisotopic Mass: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H19NO6/c1-12-11-29-19-10-20-16(8-15(12)19)13(2)17(23(26)30-20)9-22(25)24-14-3-4-18-21(7-14)28-6-5-27-18/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,24,25)
• InChIKey: UNKFVDNDEBSDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164269827
• PubChem CID: 4869140

CALCULATED PROPERTIES

• Acid pKa: 10.94344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2226093
• LogD (pH = 7.4): 3.2224867
• Log P: 3.2226107
• Molar Refractivity: 109.5711 cm^3
• Polarizability: 42.467632 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