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

• ChemBase ID: 574186
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: c1(C(=O)NC(c2nc3c([nH]2)cccc3)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H16N4O2/c1-11(18-22-15-8-4-5-9-16(15)23-18)20-19(25)13-10-17(24)21-14-7-3-2-6-12(13)14/h2-11H,1H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: RJIWPZXUXSLAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.391324
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0480719
• LogD (pH = 7.4): 2.156003
• Log P: 2.157625
• Molar Refractivity: 95.3413 cm^3
• Polarizability: 36.787685 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.86
• LOG S: -3.21
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 3