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

• ChemBase ID: 221273
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: c1(oc(=O)c2c(c1)cccc2)c1c(C(=O)NCCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccccc1c1cc2ccccc2c(=O)o1
• InChI: InChI=1S/C25H21NO4/c1-29-19-12-10-17(11-13-19)14-15-26-24(27)22-9-5-4-8-21(22)23-16-18-6-2-3-7-20(18)25(28)30-23/h2-13,16H,14-15H2,1H3,(H,26,27)
• InChIKey: HOWLMMSJLDHOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277183
• PubChem CID: 42507427

CALCULATED PROPERTIES

• Acid pKa: 14.500379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.281074
• LogD (pH = 7.4): 4.281074
• Log P: 4.2810745
• Molar Refractivity: 116.975 cm^3
• Polarizability: 43.97372 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds