3,5-dimethoxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase ID: 621796
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C(c2nccs2)CCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCCC1c1nccs1
• InChI: InChI=1S/C17H20N2O4S/c1-22-11-8-12(17(20)21)13(15(9-11)23-2)10-19-6-3-4-14(19)16-18-5-7-24-16/h5,7-9,14H,3-4,6,10H2,1-2H3,(H,20,21)
• InChIKey: QGCCUIDBRNYJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 3,5-dimethoxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}benzoic acid
• Synonyms: 3,5-dimethoxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.80125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.36096767
• LogD (pH = 7.4): -0.7832377
• Log P: -0.35376778
• Molar Refractivity: 91.2176 cm^3
• Polarizability: 35.11296 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.55
• LOG S: -3.92
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6