4-oxo-6-(3,4,5-trimethoxyphenyl)-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 615092
• Molecular Formular: C19H17NO6
• Molecular Mass: 355.34138
• Monoisotopic Mass: 355.10558727
• SMILES: c1(c(=O)c2cc(c3cc(c(c(c3)OC)OC)OC)ccc2[nH]c1)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C19H17NO6/c1-24-15-7-11(8-16(25-2)18(15)26-3)10-4-5-14-12(6-10)17(21)13(9-20-14)19(22)23/h4-9H,1-3H3,(H,20,21)(H,22,23)
• InChIKey: VGWHVJZDWBDHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-6-(3,4,5-trimethoxyphenyl)-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-oxo-6-(3,4,5-trimethoxyphenyl)-1H-quinoline-3-carboxylic acid
• Synonyms: 4-oxo-6-(3,4,5-trimethoxyphenyl)-1,4-dihydroquinoline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.5434575
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4357848
• LogD (pH = 7.4): 1.0992942
• Log P: 2.7113845
• Molar Refractivity: 95.6188 cm^3
• Polarizability: 36.93053 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.38
• LOG S: -4.28
• Polar Surface Area: 97.85 Å^2
• Rotatable Bonds: 5