4-{[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]methyl}benzoic acid

• ChemBase ID: 604109
• Molecular Formular: C18H19FN2O3
• Molecular Mass: 330.3534632
• Monoisotopic Mass: 330.1379707
• SMILES: c1(C(C(=O)NCc2ccc(C(=O)O)cc2)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H19FN2O3/c1-21(2)16(14-5-3-4-6-15(14)19)17(22)20-11-12-7-9-13(10-8-12)18(23)24/h3-10,16H,11H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: NODVPIKVXQIXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]methyl}benzoic acid
• IUPAC Traditional name: 4-{[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]methyl}benzoic acid
• Synonyms: 4-({[(dimethylamino)(2-fluorophenyl)acetyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.062315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39466196
• LogD (pH = 7.4): -0.53564274
• Log P: 0.4105882
• Molar Refractivity: 89.2347 cm^3
• Polarizability: 33.85896 Å^3
• Polar Surface Area: 69.64 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: 2.75
• LOG S: -3.96
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6