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

• ChemBase ID: 213923
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCO)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C26H27NO5/c1-15-19(10-11-22(29)27-12-7-13-28)26(30)32-24-16(2)25-21(14-20(15)24)23(17(3)31-25)18-8-5-4-6-9-18/h4-6,8-9,14,28H,7,10-13H2,1-3H3,(H,27,29)
• InChIKey: KKXPNINSCJMYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269833
• PubChem CID: 4869147

CALCULATED PROPERTIES

• Acid pKa: 15.2934475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.353122
• LogD (pH = 7.4): 3.353123
• Log P: 3.353123
• Molar Refractivity: 123.0999 cm^3
• Polarizability: 49.28245 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