N-(oxan-4-ylmethyl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 225838
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC1CCOCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC1CCOCC1
• InChI: InChI=1S/C24H29NO5/c1-13-16(4)29-22-15(3)23-20(11-19(13)22)14(2)18(24(27)30-23)5-6-21(26)25-12-17-7-9-28-10-8-17/h11,17H,5-10,12H2,1-4H3,(H,25,26)
• InChIKey: DNAQERIQYLMMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-ylmethyl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(oxan-4-ylmethyl)-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164281748
• PubChem CID: 71753607

CALCULATED PROPERTIES

• Acid pKa: 15.276529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.271246
• LogD (pH = 7.4): 3.271248
• Log P: 3.271248
• Molar Refractivity: 115.1407 cm^3
• Polarizability: 44.95266 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