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

• ChemBase ID: 214114
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCO)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C25H25NO5/c1-14-18-12-20-22(17-8-5-4-6-9-17)16(3)30-24(20)15(2)23(18)31-25(29)19(14)13-21(28)26-10-7-11-27/h4-6,8-9,12,27H,7,10-11,13H2,1-3H3,(H,26,28)
• InChIKey: KGTWGAQAJGWOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270024
• PubChem CID: 4869475

CALCULATED PROPERTIES

• Acid pKa: 14.704943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9085543
• LogD (pH = 7.4): 2.9085543
• Log P: 2.9085543
• Molar Refractivity: 118.4989 cm^3
• Polarizability: 47.437923 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds