N-[2-(1H-imidazol-4-yl)ethyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase ID: 219519
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1nc[nH]c1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCc1nc[nH]c1)c(=O)o2
• InChI: InChI=1S/C23H27N3O5/c1-13-16(9-19(27)25-8-6-14-11-24-12-26-14)22(28)30-21-15-5-7-23(2,3)31-17(15)10-18(29-4)20(13)21/h10-12H,5-9H2,1-4H3,(H,24,26)(H,25,27)
• InChIKey: LKEGQRHONGDZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)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-(1H-imidazol-4-yl)ethyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164275429
• PubChem CID: 16409422

CALCULATED PROPERTIES

• Acid pKa: 13.087439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0210191
• LogD (pH = 7.4): 1.7580922
• Log P: 1.8101192
• Molar Refractivity: 114.8116 cm^3
• Polarizability: 44.153496 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds