4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholine-2-carboxylic acid

• ChemBase ID: 828362
• Molecular Formular: C13H15F2NO4
• Molecular Mass: 287.2593064
• Monoisotopic Mass: 287.09691441
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(C(=O)O)OCC1
• Canonical SMILES: COc1ccc(c(c1CN1CCOC(C1)C(=O)O)F)F
• InChI: InChI=1S/C13H15F2NO4/c1-19-10-3-2-9(14)12(15)8(10)6-16-4-5-20-11(7-16)13(17)18/h2-3,11H,4-7H2,1H3,(H,17,18)
• InChIKey: VEYGITPQGSFTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]morpholine-2-carboxylic acid
• Synonyms: 4-(2,3-difluoro-6-methoxybenzyl)-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4583764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9826577
• LogD (pH = 7.4): -1.9425207
• Log P: -0.5684638
• Molar Refractivity: 66.4011 cm^3
• Polarizability: 25.458372 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -4.21
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4