N-[2-(4-methoxyphenyl)ethyl]-2-[(1-oxo-1H-isochromen-3-yl)methyl]benzamide

• ChemBase ID: 221043
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c1(=O)oc(cc2c1cccc2)Cc1c(C(=O)NCCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccccc1Cc1cc2ccccc2c(=O)o1
• InChI: InChI=1S/C26H23NO4/c1-30-21-12-10-18(11-13-21)14-15-27-25(28)23-8-4-2-6-19(23)16-22-17-20-7-3-5-9-24(20)26(29)31-22/h2-13,17H,14-16H2,1H3,(H,27,28)
• InChIKey: KSUCBPQASUDXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-2-[(1-oxo-1H-isochromen-3-yl)methyl]benzamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-2-[(1-oxoisochromen-3-yl)methyl]benzamide

Database IDs

• PubChem SID: 164276953
• PubChem CID: 42507168

CALCULATED PROPERTIES

• Acid pKa: 14.94391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.841568
• LogD (pH = 7.4): 4.841569
• Log P: 4.841569
• Molar Refractivity: 121.73 cm^3
• Polarizability: 45.749687 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds