3-(azepane-1-sulfonyl)-5-(3-fluoropyridin-4-yl)benzoic acid

• ChemBase ID: 488927
• Molecular Formular: C18H19FN2O4S
• Molecular Mass: 378.4178632
• Monoisotopic Mass: 378.10495632
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)O)c1)c1c(F)cncc1)N1CCCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)c1ccncc1F
• InChI: InChI=1S/C18H19FN2O4S/c19-17-12-20-6-5-16(17)13-9-14(18(22)23)11-15(10-13)26(24,25)21-7-3-1-2-4-8-21/h5-6,9-12H,1-4,7-8H2,(H,22,23)
• InChIKey: AVZRIWSIZCKPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-5-(3-fluoropyridin-4-yl)benzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-5-(3-fluoropyridin-4-yl)benzoic acid
• Synonyms: 3-(azepan-1-ylsulfonyl)-5-(3-fluoropyridin-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7696455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7121833
• LogD (pH = 7.4): -0.76982224
• Log P: 2.1771352
• Molar Refractivity: 95.2042 cm^3
• Polarizability: 37.99852 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: 4.05
• LOG S: -5.42
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3