3-(morpholine-4-sulfonyl)-5-(quinolin-5-yl)benzoic acid

• ChemBase ID: 731627
• Molecular Formular: C20H18N2O5S
• Molecular Mass: 398.43232
• Monoisotopic Mass: 398.09364269
• SMILES: S(=O)(=O)(c1cc(c2c3c(nccc3)ccc2)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1cccc2c1cccn2
• InChI: InChI=1S/C20H18N2O5S/c23-20(24)15-11-14(17-3-1-5-19-18(17)4-2-6-21-19)12-16(13-15)28(25,26)22-7-9-27-10-8-22/h1-6,11-13H,7-10H2,(H,23,24)
• InChIKey: VCGWKXUCWIUGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-sulfonyl)-5-(quinolin-5-yl)benzoic acid
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)-5-(quinolin-5-yl)benzoic acid
• Synonyms: 3-(morpholin-4-ylsulfonyl)-5-quinolin-5-ylbenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5799208
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.46033642
• LogD (pH = 7.4): -1.0284845
• Log P: 1.3520836
• Molar Refractivity: 103.3975 cm^3
• Polarizability: 42.809628 Å^3
• Polar Surface Area: 96.8 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: 2.95
• LOG S: -4.62
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 3