N-(furan-2-ylmethyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 214462
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H23NO6/c1-13-9-19(25)28-21-15-6-7-22(2,3)29-16(15)10-17(20(13)21)27-12-18(24)23-11-14-5-4-8-26-14/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,23,24)
• InChIKey: MLHUAGQEFJUVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164270372
• PubChem CID: 4967645

CALCULATED PROPERTIES

• Acid pKa: 12.461687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.628457
• LogD (pH = 7.4): 2.6284537
• Log P: 2.628457
• Molar Refractivity: 105.5316 cm^3
• Polarizability: 40.530804 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds