2-[2-(4-chlorophenyl)morpholin-4-yl]quinoline-4-carboxylic acid

• ChemBase ID: 648225
• Molecular Formular: C20H17ClN2O3
• Molecular Mass: 368.81358
• Monoisotopic Mass: 368.09277009
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C20H17ClN2O3/c21-14-7-5-13(6-8-14)18-12-23(9-10-26-18)19-11-16(20(24)25)15-3-1-2-4-17(15)22-19/h1-8,11,18H,9-10,12H2,(H,24,25)
• InChIKey: RVZQXHMAPCVPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)morpholin-4-yl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(4-chlorophenyl)morpholin-4-yl]quinoline-4-carboxylic acid
• Synonyms: 2-[2-(4-chlorophenyl)morpholin-4-yl]quinoline-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4237027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4380639
• LogD (pH = 7.4): 1.7052506
• Log P: 4.3794527
• Molar Refractivity: 100.1397 cm^3
• Polarizability: 39.18604 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -4.65
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3