3-[4-(1-methoxyethyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 544089
• Molecular Formular: C20H23NO5S
• Molecular Mass: 389.46532
• Monoisotopic Mass: 389.12969384
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)C(OC)C)N1CCCC1
• Canonical SMILES: COC(c1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O)C
• InChI: InChI=1S/C20H23NO5S/c1-14(26-2)15-5-7-16(8-6-15)17-11-18(20(22)23)13-19(12-17)27(24,25)21-9-3-4-10-21/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,22,23)
• InChIKey: DGSYLTLSSBNFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-methoxyethyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-[4-(1-methoxyethyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 4'-(1-methoxyethyl)-5-(pyrrolidin-1-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6675942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1994764
• LogD (pH = 7.4): -0.28865355
• Log P: 3.0295863
• Molar Refractivity: 103.9286 cm^3
• Polarizability: 41.717106 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -5.36
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5