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

• ChemBase ID: 220681
• Molecular Formular: C27H25NO5
• Molecular Mass: 443.4911
• Monoisotopic Mass: 443.17327291
• SMILES: c1(=O)oc(cc2c1cccc2)Cc1c(C(=O)NCCc2cc(c(cc2)OC)OC)cccc1
• Canonical SMILES: COc1cc(CCNC(=O)c2ccccc2Cc2cc3ccccc3c(=O)o2)ccc1OC
• InChI: InChI=1S/C27H25NO5/c1-31-24-12-11-18(15-25(24)32-2)13-14-28-26(29)22-9-5-3-7-19(22)16-21-17-20-8-4-6-10-23(20)27(30)33-21/h3-12,15,17H,13-14,16H2,1-2H3,(H,28,29)
• InChIKey: CNBHKYWSWBQETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276591
• PubChem CID: 42506703

CALCULATED PROPERTIES

• Acid pKa: 14.94391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.683897
• LogD (pH = 7.4): 4.6838975
• Log P: 4.6838975
• Molar Refractivity: 128.1932 cm^3
• Polarizability: 48.266094 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds