N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase ID: 593140
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)NCCc2nc3c([nH]2)cccc3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H20N4O/c1-13-6-5-7-15-16(12-14(2)23-20(13)15)21(26)22-11-10-19-24-17-8-3-4-9-18(17)25-19/h3-9,12H,10-11H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: FQZXEKKKNIBSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2,8-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9399424
• LogD (pH = 7.4): 3.1670191
• Log P: 3.170919
• Molar Refractivity: 101.1366 cm^3
• Polarizability: 40.966908 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -5.79
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4