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

• ChemBase ID: 336317
• Molecular Formular: C18H18N4O5S
• Molecular Mass: 402.42432
• Monoisotopic Mass: 402.0997907
• SMILES: S(=O)(=O)(c1cc(n2c(nc3c2cccc3)N)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)n1c(N)nc2c1cccc2
• InChI: InChI=1S/C18H18N4O5S/c19-18-20-15-3-1-2-4-16(15)22(18)13-9-12(17(23)24)10-14(11-13)28(25,26)21-5-7-27-8-6-21/h1-4,9-11H,5-8H2,(H2,19,20)(H,23,24)
• InChIKey: UBSYFDIESGETBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6311066
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.16851588
• LogD (pH = 7.4): -0.38590142
• Log P: -0.17881106
• Molar Refractivity: 112.4178 cm^3
• Polarizability: 41.007477 Å^3
• Polar Surface Area: 127.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.29
• LOG S: -4.09
• Polar Surface Area: 127.75 Å^2
• Rotatable Bonds: 3