4-oxo-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 686645
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(c(=O)c2cc(c3cc(C(N4CCCC4)C)ccc3)ccc2[nH]c1)C(=O)O
• Canonical SMILES: CC(c1cccc(c1)c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O)N1CCCC1
• InChI: InChI=1S/C22H22N2O3/c1-14(24-9-2-3-10-24)15-5-4-6-16(11-15)17-7-8-20-18(12-17)21(25)19(13-23-20)22(26)27/h4-8,11-14H,2-3,9-10H2,1H3,(H,23,25)(H,26,27)
• InChIKey: VBFAGKMHKUQBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-oxo-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-quinoline-3-carboxylic acid
• Synonyms: 4-oxo-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,4-dihydroquinoline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.715494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.460889
• LogD (pH = 7.4): 1.8562796
• Log P: 1.8384203
• Molar Refractivity: 106.7317 cm^3
• Polarizability: 41.217125 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.66
• LOG S: -5.43
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4