1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidin-4-one

• ChemBase ID: 218840
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C21H21NO5/c1-11-8-16-19(20-18(11)12(2)10-26-20)13(3)15(21(25)27-16)9-17(24)22-6-4-14(23)5-7-22/h8,10H,4-7,9H2,1-3H3
• InChIKey: MAIRZAFXWYPPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidin-4-one
• IUPAC Traditional name: 1-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetyl)piperidin-4-one

Database IDs

• PubChem SID: 164274750
• PubChem CID: 16408786

CALCULATED PROPERTIES

• Acid pKa: 14.630272
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4119706
• LogD (pH = 7.4): 2.4119706
• Log P: 2.4119706
• Molar Refractivity: 99.4686 cm^3
• Polarizability: 38.89471 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds