2-{2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenoxy}acetic acid

• ChemBase ID: 548145
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C15H19NO3/c1-2-13-7-5-9-16(13)10-12-6-3-4-8-14(12)19-11-15(17)18/h3-8,13H,2,9-11H2,1H3,(H,17,18)
• InChIKey: LKYWULJSGURDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenoxy}acetic acid
• IUPAC Traditional name: 2-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]phenoxyacetic acid
• Synonyms: {2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5683715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2027732
• LogD (pH = 7.4): -0.22726977
• Log P: -0.2007344
• Molar Refractivity: 74.4409 cm^3
• Polarizability: 28.639957 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -5.05
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6