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

• ChemBase ID: 220165
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C24H26N2O4/c1-15-18(6-7-22(27)26-14-16-5-4-10-25-13-16)23(28)29-21-12-20-17(11-19(15)21)8-9-24(2,3)30-20/h4-5,10-13H,6-9,14H2,1-3H3,(H,26,27)
• InChIKey: JRZZFKUWBNHCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276075
• PubChem CID: 17572002

CALCULATED PROPERTIES

• Acid pKa: 14.824186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9221325
• LogD (pH = 7.4): 2.9936583
• Log P: 2.994672
• Molar Refractivity: 113.6605 cm^3
• Polarizability: 43.884605 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds