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

• ChemBase ID: 774059
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C20H23NO4/c1-24-17-8-4-7-15(12-17)18-9-5-11-21(18)13-16-6-2-3-10-19(16)25-14-20(22)23/h2-4,6-8,10,12,18H,5,9,11,13-14H2,1H3,(H,22,23)
• InChIKey: JJNGEUSVVBICHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4782393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5353776
• LogD (pH = 7.4): 0.5054099
• Log P: 0.53674066
• Molar Refractivity: 95.4355 cm^3
• Polarizability: 37.30701 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -6.03
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7