2-(5-chloro-2-ethoxyphenyl)-2-(pyrrolidin-1-yl)acetic acid

• ChemBase ID: 712295
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: c1(C(N2CCCC2)C(=O)O)c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1C(C(=O)O)N1CCCC1)Cl
• InChI: InChI=1S/C14H18ClNO3/c1-2-19-12-6-5-10(15)9-11(12)13(14(17)18)16-7-3-4-8-16/h5-6,9,13H,2-4,7-8H2,1H3,(H,17,18)
• InChIKey: COVVFDRVDCHEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-ethoxyphenyl)-2-(pyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: (5-chloro-2-ethoxyphenyl)(pyrrolidin-1-yl)acetic acid
• Synonyms: (5-chloro-2-ethoxyphenyl)(pyrrolidin-1-yl)acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.18
• LOG S: -6.05
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 73.9882 cm^3
• Polarizability: 28.92959 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 1.2338686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.089501455
• LogD (pH = 7.4): 0.05107483
• Log P: 0.08981585