2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 216262
• Molecular Formular: C26H29NO5
• Molecular Mass: 435.51216
• Monoisotopic Mass: 435.20457303
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)c(OCC(=C)C)cc(c2)C
• InChI: InChI=1S/C26H29NO5/c1-16(2)15-31-22-12-17(3)13-23-25(22)18(4)21(26(29)32-23)14-24(28)27-11-10-19-6-8-20(30-5)9-7-19/h6-9,12-13H,1,10-11,14-15H2,2-5H3,(H,27,28)
• InChIKey: INKLMHOYYUIWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164272172
• PubChem CID: 16406666

CALCULATED PROPERTIES

• Acid pKa: 14.67027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.205189
• LogD (pH = 7.4): 4.205189
• Log P: 4.205189
• Molar Refractivity: 123.9529 cm^3
• Polarizability: 47.790142 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds