3-(azepane-1-sulfonyl)-5-[2-(propan-2-yl)-1H-imidazol-1-yl]benzoic acid

• ChemBase ID: 738291
• Molecular Formular: C19H25N3O4S
• Molecular Mass: 391.4845
• Monoisotopic Mass: 391.1565773
• SMILES: S(=O)(=O)(c1cc(n2c(ncc2)C(C)C)cc(C(=O)O)c1)N1CCCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)n1ccnc1C(C)C
• InChI: InChI=1S/C19H25N3O4S/c1-14(2)18-20-7-10-22(18)16-11-15(19(23)24)12-17(13-16)27(25,26)21-8-5-3-4-6-9-21/h7,10-14H,3-6,8-9H2,1-2H3,(H,23,24)
• InChIKey: JHYMYVYJMWCIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-5-[2-(propan-2-yl)-1H-imidazol-1-yl]benzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-5-(2-isopropylimidazol-1-yl)benzoic acid
• Synonyms: 3-(azepan-1-ylsulfonyl)-5-(2-isopropyl-1H-imidazol-1-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6367493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7927248
• LogD (pH = 7.4): 1.0952953
• Log P: 1.8163083
• Molar Refractivity: 113.599 cm^3
• Polarizability: 40.80537 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -5.38
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4