3-(6-methoxypyridin-3-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 735266
• Molecular Formular: C17H18N2O5S
• Molecular Mass: 362.40022
• Monoisotopic Mass: 362.09364269
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnc(cc1)OC)N1CCCC1
• Canonical SMILES: COc1ccc(cn1)c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C17H18N2O5S/c1-24-16-5-4-12(11-18-16)13-8-14(17(20)21)10-15(9-13)25(22,23)19-6-2-3-7-19/h4-5,8-11H,2-3,6-7H2,1H3,(H,20,21)
• InChIKey: PTHZSNSXHFWWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxypyridin-3-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(6-methoxypyridin-3-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 3-(6-methoxypyridin-3-yl)-5-(pyrrolidin-1-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6879396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.119827166
• LogD (pH = 7.4): -1.3642887
• Log P: 1.7652313
• Molar Refractivity: 92.5625 cm^3
• Polarizability: 37.156624 Å^3
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -4.41
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 4