1-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)-1,3-bis(propan-2-yl)urea

• ChemBase ID: 216714
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: C(=O)(N(C(=O)CCc1c(c2c(oc1=O)cc1c(c2)c(co1)C)C)C(C)C)NC(C)C
• Canonical SMILES: CC(NC(=O)N(C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C(C)C)C
• InChI: InChI=1S/C23H28N2O5/c1-12(2)24-23(28)25(13(3)4)21(26)8-7-16-15(6)18-9-17-14(5)11-29-19(17)10-20(18)30-22(16)27/h9-13H,7-8H2,1-6H3,(H,24,28)
• InChIKey: SUKXOEIVSQPKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)-1,3-bis(propan-2-yl)urea
• IUPAC Traditional name: 1-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)-1,3-diisopropylurea

Database IDs

• PubChem SID: 164272624
• PubChem CID: 8016292

CALCULATED PROPERTIES

• Acid pKa: 14.584523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5619833
• LogD (pH = 7.4): 3.5619833
• Log P: 3.5619833
• Molar Refractivity: 113.1304 cm^3
• Polarizability: 44.514015 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds