N-[2-(1H-imidazol-4-yl)ethyl]-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 217645
• Molecular Formular: C26H23N3O4
• Molecular Mass: 441.47852
• Monoisotopic Mass: 441.16885623
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C26H23N3O4/c1-16-19(7-8-25(30)28-10-9-18-13-27-15-29-18)26(31)33-24-12-23-21(11-20(16)24)22(14-32-23)17-5-3-2-4-6-17/h2-6,11-15H,7-10H2,1H3,(H,27,29)(H,28,30)
• InChIKey: OVYVAFFIMSUHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164273555
• PubChem CID: 16407643

CALCULATED PROPERTIES

• Acid pKa: 13.09866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4056697
• LogD (pH = 7.4): 3.1427433
• Log P: 3.19477
• Molar Refractivity: 123.4959 cm^3
• Polarizability: 49.70252 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds