3-(1H-1,3-benzodiazol-1-yl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 497425
• Molecular Formular: C18H17N3O5S
• Molecular Mass: 387.40968
• Monoisotopic Mass: 387.08889166
• SMILES: S(=O)(=O)(c1cc(n2cnc3c2cccc3)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)n1cnc2c1cccc2
• InChI: InChI=1S/C18H17N3O5S/c22-18(23)13-9-14(21-12-19-16-3-1-2-4-17(16)21)11-15(10-13)27(24,25)20-5-7-26-8-6-20/h1-4,9-12H,5-8H2,(H,22,23)
• InChIKey: OBFGNAHRWZLMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-(1H-benzimidazol-1-yl)-5-(morpholin-4-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6254847
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.16259232
• LogD (pH = 7.4): -1.3829987
• Log P: 0.59620863
• Molar Refractivity: 108.2441 cm^3
• Polarizability: 39.86232 Å^3
• Polar Surface Area: 101.73 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: 2.56
• LOG S: -4.21
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3