2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase ID: 216397
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCCCn1cncc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCCCn1cncc1
• InChI: InChI=1S/C23H27N3O4/c1-15(2)13-29-20-7-6-18-16(3)19(23(28)30-22(18)17(20)4)12-21(27)25-8-5-10-26-11-9-24-14-26/h6-7,9,11,14H,1,5,8,10,12-13H2,2-4H3,(H,25,27)
• InChIKey: YBXZSKDLVZBFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[3-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[3-(imidazol-1-yl)propyl]acetamide

Database IDs

• PubChem SID: 164272307
• PubChem CID: 8016076

CALCULATED PROPERTIES

• Acid pKa: 14.693031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7837768
• LogD (pH = 7.4): 2.2479475
• Log P: 2.316613
• Molar Refractivity: 114.928 cm^3
• Polarizability: 43.936123 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds