2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase ID: 211420
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCn1cncc1
• InChI: InChI=1S/C21H21N3O4/c1-13-11-27-18-10-19-16(8-15(13)18)14(2)17(21(26)28-19)9-20(25)23-4-3-6-24-7-5-22-12-24/h5,7-8,10-12H,3-4,6,9H2,1-2H3,(H,23,25)
• InChIKey: YSELGTGEHXAFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[3-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[3-(imidazol-1-yl)propyl]acetamide

Database IDs

• PubChem SID: 164267330
• PubChem CID: 4838302

CALCULATED PROPERTIES

• Acid pKa: 14.699372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1259604
• LogD (pH = 7.4): 1.5901312
• Log P: 1.6587965
• Molar Refractivity: 103.8612 cm^3
• Polarizability: 40.504837 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds