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

• ChemBase ID: 212198
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H23NO6/c1-13-15(3)31-21-10-22-19(9-18(13)21)14(2)17(25(28)32-22)5-7-24(27)26-11-16-4-6-20-23(8-16)30-12-29-20/h4,6,8-10H,5,7,11-12H2,1-3H3,(H,26,27)
• InChIKey: RQVQFDBFVGFBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268108
• PubChem CID: 4964358

CALCULATED PROPERTIES

• Acid pKa: 14.699087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.683746
• LogD (pH = 7.4): 3.6837463
• Log P: 3.6837463
• Molar Refractivity: 117.1855 cm^3
• Polarizability: 46.07421 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds