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

• ChemBase ID: 687994
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c1-12-6-7-16-17(10-12)23-18(22-16)8-9-21-20(26)14-11-19(25)24-15-5-3-2-4-13(14)15/h2-7,10-11H,8-9H2,1H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: MWGPOCBIFSJBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.054736
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8991666
• LogD (pH = 7.4): 2.3291242
• Log P: 2.339295
• Molar Refractivity: 100.588 cm^3
• Polarizability: 38.552143 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: 2.13
• LOG S: -3.54
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4