2-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 498482
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: N1(C(c2nccs2)CCC1)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C16H18N2O3S/c19-15(20)11-21-13-5-3-12(4-6-13)10-18-8-1-2-14(18)16-17-7-9-22-16/h3-7,9,14H,1-2,8,10-11H2,(H,19,20)
• InChIKey: BDVQZQRNOOEDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxyacetic acid
• Synonyms: (4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1918776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41050762
• LogD (pH = 7.4): -0.6874759
• Log P: -0.41022757
• Molar Refractivity: 83.5828 cm^3
• Polarizability: 32.598907 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -5.18
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6