2-(2-chlorophenyl)-2-[(2,3-dimethylquinoxalin-6-yl)formamido]acetic acid

• ChemBase ID: 495855
• Molecular Formular: C19H16ClN3O3
• Molecular Mass: 369.80164
• Monoisotopic Mass: 369.08801907
• SMILES: N(C(c1c(Cl)cccc1)C(=O)O)C(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: OC(=O)C(c1ccccc1Cl)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H16ClN3O3/c1-10-11(2)22-16-9-12(7-8-15(16)21-10)18(24)23-17(19(25)26)13-5-3-4-6-14(13)20/h3-9,17H,1-2H3,(H,23,24)(H,25,26)
• InChIKey: KTPKBHBWWJZFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-[(2,3-dimethylquinoxalin-6-yl)formamido]acetic acid
• IUPAC Traditional name: (2-chlorophenyl)[(2,3-dimethylquinoxalin-6-yl)formamido]acetic acid
• Synonyms: (2-chlorophenyl){[(2,3-dimethyl-6-quinoxalinyl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2602584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42051336
• LogD (pH = 7.4): -0.78240496
• Log P: 2.4398642
• Molar Refractivity: 95.8558 cm^3
• Polarizability: 38.079277 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.25
• LOG S: -4.67
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4