3-(azepane-1-sulfonyl)-5-[2-(hydroxymethyl)phenyl]benzoic acid

• ChemBase ID: 594095
• Molecular Formular: C20H23NO5S
• Molecular Mass: 389.46532
• Monoisotopic Mass: 389.12969384
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)O)c1)c1c(CO)cccc1)N1CCCCCC1
• Canonical SMILES: OCc1ccccc1c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C20H23NO5S/c22-14-15-7-3-4-8-19(15)16-11-17(20(23)24)13-18(12-16)27(25,26)21-9-5-1-2-6-10-21/h3-4,7-8,11-13,22H,1-2,5-6,9-10,14H2,(H,23,24)
• InChIKey: XJIQWTJWWGDVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-5-[2-(hydroxymethyl)phenyl]benzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-5-[2-(hydroxymethyl)phenyl]benzoic acid
• Synonyms: 5-(azepan-1-ylsulfonyl)-2'-(hydroxymethyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6652694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0266669
• LogD (pH = 7.4): -0.4601115
• Log P: 2.859022
• Molar Refractivity: 103.9606 cm^3
• Polarizability: 41.647003 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.75
• LOG S: -5.24
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4