N-(furan-2-ylmethyl)-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 214196
• Molecular Formular: C26H21NO5
• Molecular Mass: 427.44864
• Monoisotopic Mass: 427.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H21NO5/c1-16-19(9-10-25(28)27-14-18-8-5-11-30-18)26(29)32-24-13-23-21(12-20(16)24)22(15-31-23)17-6-3-2-4-7-17/h2-8,11-13,15H,9-10,14H2,1H3,(H,27,28)
• InChIKey: WZCRKCBBQQCCSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270106
• PubChem CID: 4869630

CALCULATED PROPERTIES

• Acid pKa: 13.473326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.055002
• LogD (pH = 7.4): 4.0550017
• Log P: 4.055002
• Molar Refractivity: 118.7548 cm^3
• Polarizability: 47.90652 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds