N-[2-(pyridin-4-yl)ethyl]-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide

• ChemBase ID: 227225
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCc1ccncc1
• InChI: InChI=1S/C25H28N2O4/c1-16-19(4-5-23(28)27-13-9-17-7-11-26-12-8-17)24(29)30-22-15-21-18(14-20(16)22)6-10-25(2,3)31-21/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,27,28)
• InChIKey: OPVUIGZDNPSIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-4-yl)ethyl]-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide
• IUPAC Traditional name: N-[2-(pyridin-4-yl)ethyl]-3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164283135
• PubChem CID: 71754356

CALCULATED PROPERTIES

• Acid pKa: 15.061435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1670377
• LogD (pH = 7.4): 3.281597
• Log P: 3.2833333
• Molar Refractivity: 118.4155 cm^3
• Polarizability: 45.726543 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds