6-[3-(1H-imidazol-1-yl)-3-oxopropyl]-2,3,5-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 216776
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)n1cncc1
• Canonical SMILES: O=c1oc2cc3oc(c(c3cc2c(c1CCC(=O)n1cncc1)C)C)C
• InChI: InChI=1S/C20H18N2O4/c1-11-13(3)25-17-9-18-16(8-15(11)17)12(2)14(20(24)26-18)4-5-19(23)22-7-6-21-10-22/h6-10H,4-5H2,1-3H3
• InChIKey: JPQHGVVCFWSBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1H-imidazol-1-yl)-3-oxopropyl]-2,3,5-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-[3-(imidazol-1-yl)-3-oxopropyl]-2,3,5-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164272686
• PubChem CID: 8016341

CALCULATED PROPERTIES

• Acid pKa: 19.672203
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3164806
• LogD (pH = 7.4): 2.3172274
• Log P: 2.317237
• Molar Refractivity: 95.7265 cm^3
• Polarizability: 37.423897 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds