N-[4-(1H-1,3-benzodiazol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase ID: 351669
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: c1(nc2c([nH]1)cccc2)C1c2c(NC(=O)C1)cc(NC(=O)C)cc2
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)NC(=O)CC2c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H16N4O2/c1-10(23)19-11-6-7-12-13(9-17(24)20-16(12)8-11)18-21-14-4-2-3-5-15(14)22-18/h2-8,13H,9H2,1H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: LZJFQVVULSLIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]acetamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.628931
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4136493
• LogD (pH = 7.4): 1.5803183
• Log P: 1.5829881
• Molar Refractivity: 92.0543 cm^3
• Polarizability: 35.102745 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.3
• LOG S: -2.64
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 2