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

• ChemBase ID: 218742
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C25H27N3O5/c1-15-18-12-17-4-7-25(2,3)33-20(17)14-21(18)32-24(31)19(15)13-22(29)27-10-11-28-23(30)16-5-8-26-9-6-16/h5-6,8-9,12,14H,4,7,10-11,13H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: HOPKZBRYJHSLJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274652
• PubChem CID: 16408693

CALCULATED PROPERTIES

• Acid pKa: 14.011396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6985166
• LogD (pH = 7.4): 1.7016275
• Log P: 1.7016674
• Molar Refractivity: 122.511 cm^3
• Polarizability: 46.749554 Å^3
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds