3-(morpholine-4-sulfonyl)-5-[2-(pyridin-2-yl)-1H-imidazol-1-yl]benzoic acid

• ChemBase ID: 756385
• Molecular Formular: C19H18N4O5S
• Molecular Mass: 414.43502
• Monoisotopic Mass: 414.0997907
• SMILES: S(=O)(=O)(c1cc(n2c(ncc2)c2ncccc2)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)n1ccnc1c1ccccn1
• InChI: InChI=1S/C19H18N4O5S/c24-19(25)14-11-15(23-6-5-21-18(23)17-3-1-2-4-20-17)13-16(12-14)29(26,27)22-7-9-28-10-8-22/h1-6,11-13H,7-10H2,(H,24,25)
• InChIKey: VKVSNCZBIFNYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-sulfonyl)-5-[2-(pyridin-2-yl)-1H-imidazol-1-yl]benzoic acid
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)-5-[2-(pyridin-2-yl)imidazol-1-yl]benzoic acid
• Synonyms: 3-(morpholin-4-ylsulfonyl)-5-(2-pyridin-2-yl-1H-imidazol-1-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7074325
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.4366297
• LogD (pH = 7.4): -1.9071418
• Log P: 1.1120621
• Molar Refractivity: 124.8611 cm^3
• Polarizability: 41.764244 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.27
• LOG S: -4.16
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 4