4-(2,5-dimethylphenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase ID: 501620
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: c1(cc2C(c3c(ccc(c3)C)C)CC(=O)Nc2cc1O)C(=O)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1cc(C)ccc1C)C(=O)O
• InChI: InChI=1S/C18H17NO4/c1-9-3-4-10(2)11(5-9)12-7-17(21)19-15-8-16(20)14(18(22)23)6-13(12)15/h3-6,8,12,20H,7H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: HCUAWDPMMKXBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylphenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 4-(2,5-dimethylphenyl)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
• Synonyms: 4-(2,5-dimethylphenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8385808
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.361126
• LogD (pH = 7.4): 0.4774054
• Log P: 3.9683022
• Molar Refractivity: 88.149 cm^3
• Polarizability: 32.38224 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.94
• LOG S: -4.83
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2