3-(azepane-1-sulfonyl)-5-(1H-1,2,3-benzotriazol-1-yl)benzoic acid

• ChemBase ID: 624806
• Molecular Formular: C19H20N4O4S
• Molecular Mass: 400.4515
• Monoisotopic Mass: 400.12052614
• SMILES: S(=O)(=O)(c1cc(n2nnc3c2cccc3)cc(C(=O)O)c1)N1CCCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)n1nnc2c1cccc2
• InChI: InChI=1S/C19H20N4O4S/c24-19(25)14-11-15(23-18-8-4-3-7-17(18)20-21-23)13-16(12-14)28(26,27)22-9-5-1-2-6-10-22/h3-4,7-8,11-13H,1-2,5-6,9-10H2,(H,24,25)
• InChIKey: RGKNWFNMKZBHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-5-(1H-1,2,3-benzotriazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-5-(1,2,3-benzotriazol-1-yl)benzoic acid
• Synonyms: 3-(azepan-1-ylsulfonyl)-5-(1H-1,2,3-benzotriazol-1-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5992806
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.192556
• LogD (pH = 7.4): -0.2545479
• Log P: 3.0888174
• Molar Refractivity: 104.6829 cm^3
• Polarizability: 41.965927 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.23
• LOG S: -5.73
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3