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

• ChemBase ID: 219599
• Molecular Formular: C26H23NO5
• Molecular Mass: 429.46452
• Monoisotopic Mass: 429.15762284
• SMILES: c1(oc(=O)c2c(c1)cccc2)c1c(C(=O)NCCc2cc(c(cc2)OC)OC)cccc1
• Canonical SMILES: COc1cc(CCNC(=O)c2ccccc2c2cc3ccccc3c(=O)o2)ccc1OC
• InChI: InChI=1S/C26H23NO5/c1-30-22-12-11-17(15-24(22)31-2)13-14-27-25(28)21-10-6-5-9-20(21)23-16-18-7-3-4-8-19(18)26(29)32-23/h3-12,15-16H,13-14H2,1-2H3,(H,27,28)
• InChIKey: YOMBTCRDKQERCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275509
• PubChem CID: 16409495

CALCULATED PROPERTIES

• Acid pKa: 14.500379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1234026
• LogD (pH = 7.4): 4.123403
• Log P: 4.123403
• Molar Refractivity: 123.4382 cm^3
• Polarizability: 46.49112 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds