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

• ChemBase ID: 217968
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N(CC(=O)N(C)C)C
• Canonical SMILES: O=C(N(CC(=O)N(C)C)C)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C22H28N2O5/c1-13-15-9-14-7-8-22(2,3)29-17(14)11-18(15)28-21(27)16(13)10-19(25)24(6)12-20(26)23(4)5/h9,11H,7-8,10,12H2,1-6H3
• InChIKey: YYQXVIGSZVOREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273878
• PubChem CID: 16407955

CALCULATED PROPERTIES

• Acid pKa: 14.699927
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3853716
• LogD (pH = 7.4): 1.3853716
• Log P: 1.3853716
• Molar Refractivity: 109.2007 cm^3
• Polarizability: 41.952274 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds