N-[2-(pyridin-4-ylformamido)ethyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 219025
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C24H23N3O5/c1-13-15(3)31-20-12-21-18(10-17(13)20)14(2)19(24(30)32-21)11-22(28)26-8-9-27-23(29)16-4-6-25-7-5-16/h4-7,10,12H,8-9,11H2,1-3H3,(H,26,28)(H,27,29)
• InChIKey: YOIXBWLDEDGOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-4-ylformamido)ethyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-[2-(pyridin-4-ylformamido)ethyl]-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164274935
• PubChem CID: 16408951

CALCULATED PROPERTIES

• Acid pKa: 14.008437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5466851
• LogD (pH = 7.4): 1.549796
• Log P: 1.549836
• Molar Refractivity: 118.1122 cm^3
• Polarizability: 45.556667 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds