2-[(7-chloro-4-methylquinolin-2-yl)amino]acetamide

• ChemBase ID: 571859
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: c12nc(cc(c1ccc(c2)Cl)C)NCC(=O)N
• Canonical SMILES: Cc1cc(NCC(=O)N)nc2c1ccc(c2)Cl
• InChI: InChI=1S/C12H12ClN3O/c1-7-4-12(15-6-11(14)17)16-10-5-8(13)2-3-9(7)10/h2-5H,6H2,1H3,(H2,14,17)(H,15,16)
• InChIKey: NUWRJKDZNXGJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-chloro-4-methylquinolin-2-yl)amino]acetamide
• IUPAC Traditional name: 2-[(7-chloro-4-methylquinolin-2-yl)amino]acetamide
• Synonyms: 2-[(7-chloro-4-methylquinolin-2-yl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.140712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4969159
• LogD (pH = 7.4): 1.9750314
• Log P: 1.9866428
• Molar Refractivity: 68.2394 cm^3
• Polarizability: 26.591301 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.44
• LOG S: -3.11
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3