N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]quinoline-6-carboxamide

• ChemBase ID: 696019
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)c1cc2c(nccc2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)cccn2)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C22H22N4O/c1-3-26(12-10-21-24-19-8-6-15(2)13-20(19)25-21)22(27)17-7-9-18-16(14-17)5-4-11-23-18/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,24,25)
• InChIKey: FOIHJOJEHADGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]quinoline-6-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]quinoline-6-carboxamide
• Synonyms: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.166752
• LogD (pH = 7.4): 3.609697
• Log P: 3.6200328
• Molar Refractivity: 106.1904 cm^3
• Polarizability: 42.88793 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -5.58
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5