3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]propanamide

• ChemBase ID: 219778
• Molecular Formular: C27H31N3O6
• Molecular Mass: 493.55154
• Monoisotopic Mass: 493.22128573
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCNC(=O)c1ccncc1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCNC(=O)c1ccncc1)c(=O)o2
• InChI: InChI=1S/C27H31N3O6/c1-16-18(5-6-22(31)29-13-14-30-25(32)17-8-11-28-12-9-17)26(33)35-24-19-7-10-27(2,3)36-20(19)15-21(34-4)23(16)24/h8-9,11-12,15H,5-7,10,13-14H2,1-4H3,(H,29,31)(H,30,32)
• InChIKey: OQFQZAPOYNWEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]propanamide
• IUPAC Traditional name: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]propanamide

Database IDs

• PubChem SID: 164275688
• PubChem CID: 16409670

CALCULATED PROPERTIES

• Acid pKa: 14.0726
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9854136
• LogD (pH = 7.4): 1.9885249
• Log P: 1.9885648
• Molar Refractivity: 133.5752 cm^3
• Polarizability: 51.12462 Å^3
• Polar Surface Area: 115.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds