3-(azepane-1-sulfonyl)-5-(2,6-dimethoxyphenyl)benzoic acid

• ChemBase ID: 725415
• Molecular Formular: C21H25NO6S
• Molecular Mass: 419.4913
• Monoisotopic Mass: 419.14025853
• SMILES: S(=O)(=O)(c1cc(c2c(OC)cccc2OC)cc(C(=O)O)c1)N1CCCCCC1
• Canonical SMILES: COc1cccc(c1c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)C(=O)O)OC
• InChI: InChI=1S/C21H25NO6S/c1-27-18-8-7-9-19(28-2)20(18)15-12-16(21(23)24)14-17(13-15)29(25,26)22-10-5-3-4-6-11-22/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,23,24)
• InChIKey: HBDHMRSNRGOQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-5-(2,6-dimethoxyphenyl)benzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-5-(2,6-dimethoxyphenyl)benzoic acid
• Synonyms: 5-(azepan-1-ylsulfonyl)-2',6'-dimethoxybiphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6442168
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4583448
• LogD (pH = 7.4): -0.016064277
• Log P: 3.3110292
• Molar Refractivity: 110.0711 cm^3
• Polarizability: 44.242657 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.15
• LOG S: -5.8
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5