N-[3-(furan-2-yl)propyl]-N-methyl-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 217193
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N(CCCc1occc1)C
• Canonical SMILES: O=C(N(CCCc1ccco1)C)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C25H29NO5/c1-16-19-13-17-9-10-25(2,3)31-21(17)15-22(19)30-24(28)20(16)14-23(27)26(4)11-5-7-18-8-6-12-29-18/h6,8,12-13,15H,5,7,9-11,14H2,1-4H3
• InChIKey: HLEJFMLWPMXZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-N-methyl-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-N-methyl-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164273103
• PubChem CID: 8016596

CALCULATED PROPERTIES

• Acid pKa: 14.784713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.629021
• LogD (pH = 7.4): 3.629021
• Log P: 3.629021
• Molar Refractivity: 118.014 cm^3
• Polarizability: 45.3396 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds