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

• ChemBase ID: 214111
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCCn1cncc1
• InChI: InChI=1S/C23H27N3O5/c1-15-11-20(28)30-22-16-5-6-23(2,3)31-17(16)12-18(21(15)22)29-13-19(27)25-7-4-9-26-10-8-24-14-26/h8,10-12,14H,4-7,9,13H2,1-3H3,(H,25,27)
• InChIKey: LHFYUFSFCQDQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270021
• PubChem CID: 4869471

CALCULATED PROPERTIES

• Acid pKa: 14.727386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2777878
• LogD (pH = 7.4): 1.7419586
• Log P: 1.810624
• Molar Refractivity: 115.334 cm^3
• Polarizability: 44.153923 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds