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

• ChemBase ID: 219926
• Molecular Formular: C25H36N2O5
• Molecular Mass: 444.56374
• Monoisotopic Mass: 444.26242226
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCC(CN(C)C)(C)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCC(CN(C)C)(C)C)c(=O)o2
• InChI: InChI=1S/C25H36N2O5/c1-15-17(11-20(28)26-13-24(2,3)14-27(6)7)23(29)31-22-16-9-10-25(4,5)32-18(16)12-19(30-8)21(15)22/h12H,9-11,13-14H2,1-8H3,(H,26,28)
• InChIKey: SFAHTIZABLSUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275836
• PubChem CID: 17571794

CALCULATED PROPERTIES

• Acid pKa: 14.6967945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3950501
• LogD (pH = 7.4): 1.0225161
• Log P: 2.9359107
• Molar Refractivity: 124.7108 cm^3
• Polarizability: 48.451263 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