N-methyl-3-propanamido-N-(quinoxalin-2-ylmethyl)benzamide

• ChemBase ID: 699588
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: C(=O)(N(Cc1nc2c(nc1)cccc2)C)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C20H20N4O2/c1-3-19(25)23-15-8-6-7-14(11-15)20(26)24(2)13-16-12-21-17-9-4-5-10-18(17)22-16/h4-12H,3,13H2,1-2H3,(H,23,25)
• InChIKey: HKQVSUXJLODEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-propanamido-N-(quinoxalin-2-ylmethyl)benzamide
• IUPAC Traditional name: N-methyl-3-propanamido-N-(quinoxalin-2-ylmethyl)benzamide
• Synonyms: N-methyl-3-(propionylamino)-N-(quinoxalin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Log P: 2.341262
• Molar Refractivity: 99.9025 cm^3
• Polarizability: 38.88379 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.8393545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3412333
• LogD (pH = 7.4): 2.3412616

供应商提供(Chembridge)

• Log P: 1.95
• LOG S: -3.41
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1