3-(2-methyl-1H-1,3-benzodiazol-1-yl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 408255
• Molecular Formular: C19H19N3O5S
• Molecular Mass: 401.43626
• Monoisotopic Mass: 401.10454172
• SMILES: S(=O)(=O)(c1cc(n2c(nc3c2cccc3)C)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)n1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H19N3O5S/c1-13-20-17-4-2-3-5-18(17)22(13)15-10-14(19(23)24)11-16(12-15)28(25,26)21-6-8-27-9-7-21/h2-5,10-12H,6-9H2,1H3,(H,23,24)
• InChIKey: GHEHCTAQAXVTMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-1,3-benzodiazol-1-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(2-methyl-1,3-benzodiazol-1-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-(2-methyl-1H-benzimidazol-1-yl)-5-(morpholin-4-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.632163
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.04636729
• LogD (pH = 7.4): -1.2235606
• Log P: 0.15288608
• Molar Refractivity: 112.6848 cm^3
• Polarizability: 41.62128 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: 2.81
• LOG S: -4.53
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3