2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 214415
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C26H27NO5/c1-16(2)30-11-7-10-27-25(28)13-20-17(3)19-12-21-22(18-8-5-4-6-9-18)15-31-23(21)14-24(19)32-26(20)29/h4-6,8-9,12,14-16H,7,10-11,13H2,1-3H3,(H,27,28)
• InChIKey: DUPUWQQEVHXJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164270325
• PubChem CID: 4869969

CALCULATED PROPERTIES

• Acid pKa: 14.776646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.612081
• LogD (pH = 7.4): 3.612081
• Log P: 3.612081
• Molar Refractivity: 122.2266 cm^3
• Polarizability: 49.515835 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds