4-(7-butoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzoic acid

• ChemBase ID: 729786
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c12NC(=O)CC(c1ccc(c2)OCCCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCCCOc1ccc2c(c1)NC(=O)CC2c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-2-3-10-25-15-8-9-16-17(12-19(22)21-18(16)11-15)13-4-6-14(7-5-13)20(23)24/h4-9,11,17H,2-3,10,12H2,1H3,(H,21,22)(H,23,24)
• InChIKey: PHDKHNKTYMCBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-butoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzoic acid
• IUPAC Traditional name: 4-(7-butoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)benzoic acid
• Synonyms: 4-(7-butoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.066587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3155859
• LogD (pH = 7.4): 0.641611
• Log P: 3.7612526
• Molar Refractivity: 96.4225 cm^3
• Polarizability: 36.277775 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.26
• LOG S: -5.31
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6