3-[3-(1H-imidazol-1-yl)-3-oxopropyl]-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 220025
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)n1cncc1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)n1cncc1)c(=O)o2
• InChI: InChI=1S/C22H24N2O5/c1-13-14(5-6-18(25)24-10-9-23-12-24)21(26)28-20-15-7-8-22(2,3)29-16(15)11-17(27-4)19(13)20/h9-12H,5-8H2,1-4H3
• InChIKey: NLMZARAILVBNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-1-yl)-3-oxopropyl]-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 3-[3-(imidazol-1-yl)-3-oxopropyl]-5-methoxy-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164275935
• PubChem CID: 17571885

CALCULATED PROPERTIES

• Acid pKa: 19.672146
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3106408
• LogD (pH = 7.4): 2.3113878
• Log P: 2.3113973
• Molar Refractivity: 106.5885 cm^3
• Polarizability: 41.147503 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds