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

• ChemBase ID: 219587
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCN(C)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCN(C)C)c(=O)o2
• InChI: InChI=1S/C23H32N2O5/c1-14-15(7-8-19(26)24-11-12-25(4)5)22(27)29-21-16-9-10-23(2,3)30-17(16)13-18(28-6)20(14)21/h13H,7-12H2,1-6H3,(H,24,26)
• InChIKey: ZKHZBHRJEBPRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275497
• PubChem CID: 16409485

CALCULATED PROPERTIES

• Acid pKa: 15.177094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5393047
• LogD (pH = 7.4): 1.2091894
• Log P: 2.3488445
• Molar Refractivity: 115.6871 cm^3
• Polarizability: 44.773952 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds