N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 674403
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(C(=O)NC(c2nc3c([nH]2)ccc(c3)C)CC)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CCC(c1[nH]c2c(n1)cc(cc2)C)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-3-15(20-23-17-9-8-12(2)10-18(17)24-20)25-21(27)14-11-19(26)22-16-7-5-4-6-13(14)16/h4-11,15H,3H2,1-2H3,(H,22,26)(H,23,24)(H,25,27)
• InChIKey: QRLWWAYWBVZRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.64664
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9517524
• LogD (pH = 7.4): 3.1893747
• Log P: 3.1935687
• Molar Refractivity: 104.9065 cm^3
• Polarizability: 40.39494 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.85
• LOG S: -4.26
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4