3-{[(2,6-difluorophenyl)methyl]carbamoyl}-5-methoxybenzoic acid

• ChemBase ID: 543364
• Molecular Formular: C16H13F2NO4
• Molecular Mass: 321.2755264
• Monoisotopic Mass: 321.08126434
• SMILES: c1(CNC(=O)c2cc(C(=O)O)cc(c2)OC)c(F)cccc1F
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C16H13F2NO4/c1-23-11-6-9(5-10(7-11)16(21)22)15(20)19-8-12-13(17)3-2-4-14(12)18/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
• InChIKey: GMUVLOOYMRNUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,6-difluorophenyl)methyl]carbamoyl}-5-methoxybenzoic acid
• IUPAC Traditional name: 3-{[(2,6-difluorophenyl)methyl]carbamoyl}-5-methoxybenzoic acid
• Synonyms: 3-{[(2,6-difluorobenzyl)amino]carbonyl}-5-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6470747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70741785
• LogD (pH = 7.4): -0.7686792
• Log P: 2.5573509
• Molar Refractivity: 78.7979 cm^3
• Polarizability: 28.955334 Å^3
• Polar Surface Area: 75.63 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: 2.88
• LOG S: -4.0
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5