7-hydroxy-4-[4-(pyridin-2-yl)phenyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 513335
• Molecular Formular: C20H16N2O2
• Molecular Mass: 316.35324
• Monoisotopic Mass: 316.12117776
• SMILES: c12NC(=O)CC(c1ccc(c2)O)c1ccc(c2ncccc2)cc1
• Canonical SMILES: O=C1Nc2cc(O)ccc2C(C1)c1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C20H16N2O2/c23-15-8-9-16-17(12-20(24)22-19(16)11-15)13-4-6-14(7-5-13)18-3-1-2-10-21-18/h1-11,17,23H,12H2,(H,22,24)
• InChIKey: DERMASMHNSKTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-[4-(pyridin-2-yl)phenyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-hydroxy-4-[4-(pyridin-2-yl)phenyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-hydroxy-4-(4-pyridin-2-ylphenyl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.201098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.415426
• LogD (pH = 7.4): 3.4420664
• Log P: 3.4492798
• Molar Refractivity: 93.4177 cm^3
• Polarizability: 36.595596 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -3.89
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2