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

• ChemBase ID: 220404
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCN(C)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCN(C)C)c(=O)o2
• InChI: InChI=1S/C22H30N2O5/c1-13-15(11-18(25)23-9-10-24(4)5)21(26)28-20-14-7-8-22(2,3)29-16(14)12-17(27-6)19(13)20/h12H,7-11H2,1-6H3,(H,23,25)
• InChIKey: FBVRUHSMOVVBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276314
• PubChem CID: 17572216

CALCULATED PROPERTIES

• Acid pKa: 14.637171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9838673
• LogD (pH = 7.4): 0.7646277
• Log P: 1.9042759
• Molar Refractivity: 111.0861 cm^3
• Polarizability: 42.936077 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds