4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)-2H-chromen-2-one

• ChemBase ID: 218907
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N1CCN(CCc2ncccc2)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C28H33N3O4/c1-19(2)18-34-25-9-8-23-20(3)24(28(33)35-27(23)21(25)4)17-26(32)31-15-13-30(14-16-31)12-10-22-7-5-6-11-29-22/h5-9,11H,1,10,12-18H2,2-4H3
• InChIKey: ONFXXPZGXKZZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)-2H-chromen-2-one
• IUPAC Traditional name: 4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)chromen-2-one

Database IDs

• PubChem SID: 164274817
• PubChem CID: 16408847

CALCULATED PROPERTIES

• Acid pKa: 14.729287
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8826398
• LogD (pH = 7.4): 3.1396418
• Log P: 3.2458072
• Molar Refractivity: 135.7018 cm^3
• Polarizability: 52.46317 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds