2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[3-(furan-2-yl)propyl]acetamide

• ChemBase ID: 216939
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCc1occc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCc1ccco1
• InChI: InChI=1S/C22H21NO5/c1-13-12-27-19-11-20-17(9-16(13)19)14(2)18(22(25)28-20)10-21(24)23-7-3-5-15-6-4-8-26-15/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3,(H,23,24)
• InChIKey: IIASQWFYDRZSDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272849
• PubChem CID: 8016442

CALCULATED PROPERTIES

• Acid pKa: 14.611913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.053952
• LogD (pH = 7.4): 3.053952
• Log P: 3.053952
• Molar Refractivity: 103.5688 cm^3
• Polarizability: 40.553097 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds