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

• ChemBase ID: 219335
• Molecular Formular: C26H38N2O5
• Molecular Mass: 458.59032
• Monoisotopic Mass: 458.27807233
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(CN(C)C)(C)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCC(CN(C)C)(C)C)c(=O)o2
• InChI: InChI=1S/C26H38N2O5/c1-16-17(9-10-21(29)27-14-25(2,3)15-28(6)7)24(30)32-23-18-11-12-26(4,5)33-19(18)13-20(31-8)22(16)23/h13H,9-12,14-15H2,1-8H3,(H,27,29)
• InChIKey: DQEWNXVOGMHBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275245
• PubChem CID: 16409242

CALCULATED PROPERTIES

• Acid pKa: 15.361488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.049515214
• LogD (pH = 7.4): 1.4670846
• Log P: 3.3804796
• Molar Refractivity: 129.3118 cm^3
• Polarizability: 50.29087 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds