N-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide

• ChemBase ID: 192908
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)NCCc1cc(c(cc1)OC)OC)NC(=O)C
• Canonical SMILES: COc1cc(CCNC2=C(NC(=O)C)C(=O)c3c(C2=O)cccc3)ccc1OC
• InChI: InChI=1S/C22H22N2O5/c1-13(25)24-20-19(21(26)15-6-4-5-7-16(15)22(20)27)23-11-10-14-8-9-17(28-2)18(12-14)29-3/h4-9,12,23H,10-11H2,1-3H3,(H,24,25)
• InChIKey: CZBAPYUZIABACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide
• IUPAC Traditional name: N-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,4-dioxonaphthalen-2-yl)acetamide

Database IDs

• PubChem SID: 164248818
• PubChem CID: 4556240

CALCULATED PROPERTIES

• Acid pKa: 12.582952
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1318593
• LogD (pH = 7.4): 1.131857
• Log P: 1.1318595
• Molar Refractivity: 109.9454 cm^3
• Polarizability: 41.10968 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds