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

• ChemBase ID: 212070
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCn1cncc1
• InChI: InChI=1S/C22H23N3O4/c1-14-12-28-19-11-20-18(10-17(14)19)15(2)16(22(27)29-20)4-5-21(26)24-6-3-8-25-9-7-23-13-25/h7,9-13H,3-6,8H2,1-2H3,(H,24,26)
• InChIKey: BLOZOEBXLKSCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267980
• PubChem CID: 4839738

CALCULATED PROPERTIES

• Acid pKa: 15.090583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.570528
• LogD (pH = 7.4): 2.0347
• Log P: 2.1033652
• Molar Refractivity: 108.4622 cm^3
• Polarizability: 42.344807 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds