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

• ChemBase ID: 197039
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCC1CCCO1
• InChI: InChI=1S/C21H23NO5/c1-12-11-26-18-9-19-17(8-16(12)18)13(2)15(21(24)27-19)5-6-20(23)22-10-14-4-3-7-25-14/h8-9,11,14H,3-7,10H2,1-2H3,(H,22,23)
• InChIKey: AINZWQSBZASGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252949
• PubChem CID: 3848129

CALCULATED PROPERTIES

• Acid pKa: 15.03588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5550668
• LogD (pH = 7.4): 2.5550675
• Log P: 2.5550675
• Molar Refractivity: 99.911 cm^3
• Polarizability: 39.585674 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds