3-(azepane-1-sulfonyl)-5-(quinolin-8-yl)benzoic acid

• ChemBase ID: 336940
• Molecular Formular: C22H22N2O4S
• Molecular Mass: 410.48608
• Monoisotopic Mass: 410.13002819
• SMILES: S(=O)(=O)(c1cc(c2c3ncccc3ccc2)cc(C(=O)O)c1)N1CCCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)c1cccc2c1nccc2
• InChI: InChI=1S/C22H22N2O4S/c25-22(26)18-13-17(20-9-5-7-16-8-6-10-23-21(16)20)14-19(15-18)29(27,28)24-11-3-1-2-4-12-24/h5-10,13-15H,1-4,11-12H2,(H,25,26)
• InChIKey: AGUBKERTXWYPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-5-(quinolin-8-yl)benzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-5-(quinolin-8-yl)benzoic acid
• Synonyms: 3-(azepan-1-ylsulfonyl)-5-quinolin-8-ylbenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4695466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9536742
• LogD (pH = 7.4): 0.46991798
• Log P: 3.0464935
• Molar Refractivity: 111.066 cm^3
• Polarizability: 45.81107 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -5.64
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3