2-{[ethyl(oxan-4-yl)amino]methyl}benzoic acid

• ChemBase ID: 705727
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C(=O)(c1c(CN(C2CCOCC2)CC)cccc1)O
• Canonical SMILES: CCN(C1CCOCC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C15H21NO3/c1-2-16(13-7-9-19-10-8-13)11-12-5-3-4-6-14(12)15(17)18/h3-6,13H,2,7-11H2,1H3,(H,17,18)
• InChIKey: KUKUNNJCPJZCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[ethyl(oxan-4-yl)amino]methyl}benzoic acid
• IUPAC Traditional name: 2-{[ethyl(oxan-4-yl)amino]methyl}benzoic acid
• Synonyms: 2-{[ethyl(tetrahydro-2H-pyran-4-yl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2712047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8426097
• LogD (pH = 7.4): -0.8415342
• Log P: -0.84095335
• Molar Refractivity: 75.081 cm^3
• Polarizability: 28.869858 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.13
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5