3-(2,3-dihydro-1-benzofuran-7-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 691467
• Molecular Formular: C18H19NO6S
• Molecular Mass: 377.41156
• Monoisotopic Mass: 377.09330833
• SMILES: S(=O)(=O)(c1cc(c2c3OCCc3ccc2)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccc2c1OCC2)C(=O)O
• InChI: InChI=1S/C18H19NO6S/c1-24-8-6-19-26(22,23)15-10-13(9-14(11-15)18(20)21)16-4-2-3-12-5-7-25-17(12)16/h2-4,9-11,19H,5-8H2,1H3,(H,20,21)
• InChIKey: FGVPGAANKPJONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1-benzofuran-7-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-7-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 3-(2,3-dihydro-1-benzofuran-7-yl)-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6567802
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.10244084
• LogD (pH = 7.4): -1.3801434
• Log P: 1.9430027
• Molar Refractivity: 96.3213 cm^3
• Polarizability: 38.66866 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.67
• LOG S: -4.23
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6