N-[3-(2-ethoxyphenyl)propyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 719140
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCCc1c(OCC)cccc1)c2
• Canonical SMILES: CCOc1ccccc1CCCNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C22H25N3O2/c1-4-27-21-10-6-5-8-17(21)9-7-13-23-22(26)18-11-12-19-20(14-18)25-16(3)15(2)24-19/h5-6,8,10-12,14H,4,7,9,13H2,1-3H3,(H,23,26)
• InChIKey: RTCXMWXOGJZNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethoxyphenyl)propyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[3-(2-ethoxyphenyl)propyl]-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-[3-(2-ethoxyphenyl)propyl]-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2928977
• LogD (pH = 7.4): 3.2929738
• Log P: 3.2929747
• Molar Refractivity: 105.7889 cm^3
• Polarizability: 41.910145 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -5.25
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7