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

• ChemBase ID: 214370
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C26H25NO5/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/h2-4,6-7,12-13,15,18H,5,8-11,14H2,1H3,(H,27,28)
• InChIKey: FHXVQQUNNVGCTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270280
• PubChem CID: 4869898

CALCULATED PROPERTIES

• Acid pKa: 15.255278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6888707
• LogD (pH = 7.4): 3.6888714
• Log P: 3.6888716
• Molar Refractivity: 120.006 cm^3
• Polarizability: 48.781395 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds