3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinolin-4-yl)formamido]propanoic acid

• ChemBase ID: 390012
• Molecular Formular: C22H21FN2O3
• Molecular Mass: 380.4121432
• Monoisotopic Mass: 380.15362076
• SMILES: c12c(C(=O)NC(CC(=O)O)c3c(F)cccc3)cc(nc1c(cc(c2)C)C)C
• Canonical SMILES: OC(=O)CC(c1ccccc1F)NC(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C22H21FN2O3/c1-12-8-13(2)21-16(9-12)17(10-14(3)24-21)22(28)25-19(11-20(26)27)15-6-4-5-7-18(15)23/h4-10,19H,11H2,1-3H3,(H,25,28)(H,26,27)
• InChIKey: OVICOWBMSMPZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinolin-4-yl)formamido]propanoic acid
• IUPAC Traditional name: 3-(2-fluorophenyl)-3-[(2,6,8-trimethylquinolin-4-yl)formamido]propanoic acid
• Synonyms: 3-(2-fluorophenyl)-3-{[(2,6,8-trimethyl-4-quinolinyl)carbonyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2227397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5896745
• LogD (pH = 7.4): 0.9086252
• Log P: 3.6093328
• Molar Refractivity: 103.9115 cm^3
• Polarizability: 40.348198 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.3
• LOG S: -5.65
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5