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

• ChemBase ID: 195822
• Molecular Formular: C23H19NO6
• Molecular Mass: 405.40006
• Monoisotopic Mass: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H19NO6/c1-12-10-27-19-9-20-17(8-16(12)19)13(2)15(23(26)30-20)4-6-22(25)24-14-3-5-18-21(7-14)29-11-28-18/h3,5,7-10H,4,6,11H2,1-2H3,(H,24,25)
• InChIKey: POTOMPLOVDBMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251732
• PubChem CID: 1799468

CALCULATED PROPERTIES

• Acid pKa: 14.207626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7772803
• LogD (pH = 7.4): 3.7772803
• Log P: 3.7772803
• Molar Refractivity: 108.9816 cm^3
• Polarizability: 42.465183 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds