N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide

• ChemBase ID: 226437
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)CCc1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H25N3O4/c1-25-18-7-5-4-6-16(18)24-17(22(25)27)9-11-21(26)23-13-12-15-8-10-19(28-2)20(14-15)29-3/h4-8,10,14H,9,11-13H2,1-3H3,(H,23,26)
• InChIKey: BLMTVZLTDFGNTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methyl-3-oxoquinoxalin-2-yl)propanamide

Database IDs

• PubChem SID: 164282347
• PubChem CID: 71692379

CALCULATED PROPERTIES

• Acid pKa: 15.262508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0323706
• LogD (pH = 7.4): 2.032409
• Log P: 2.0324094
• Molar Refractivity: 111.9767 cm^3
• Polarizability: 42.081528 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds