3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(3-hydroxypropyl)propanamide

• ChemBase ID: 214582
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCO)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C25H25NO5/c1-15-18(9-10-22(28)26-11-6-12-27)25(29)31-24-16(2)23-20(13-19(15)24)21(14-30-23)17-7-4-3-5-8-17/h3-5,7-8,13-14,27H,6,9-12H2,1-2H3,(H,26,28)
• InChIKey: SGJGLIIPDKLOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(3-hydroxypropyl)propanamide
• IUPAC Traditional name: 3-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(3-hydroxypropyl)propanamide

Database IDs

• PubChem SID: 164270492
• PubChem CID: 4967867

CALCULATED PROPERTIES

• Acid pKa: 15.291063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1535606
• LogD (pH = 7.4): 3.1535616
• Log P: 3.1535616
• Molar Refractivity: 117.9502 cm^3
• Polarizability: 47.518753 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds