N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]quinoxaline-6-carboxamide

• ChemBase ID: 836306
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: C(=O)(N(CC1CN(c2ccccc2)CC1)C)c1cc2nccnc2cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nccn2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-24(14-16-9-12-25(15-16)18-5-3-2-4-6-18)21(26)17-7-8-19-20(13-17)23-11-10-22-19/h2-8,10-11,13,16H,9,12,14-15H2,1H3
• InChIKey: MEGDXHBIZUBCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]quinoxaline-6-carboxamide
• IUPAC Traditional name: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]quinoxaline-6-carboxamide
• Synonyms: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.37
• LOG S: -2.9
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 102.39 cm^3
• Polarizability: 39.966946 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4210548
• LogD (pH = 7.4): 2.5703084
• Log P: 2.572586