3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide

• ChemBase ID: 693948
• Molecular Formular: C16H14FN3OS
• Molecular Mass: 315.3652632
• Monoisotopic Mass: 315.0841613
• SMILES: n1c2c(sc1N)cc(cc2F)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Nc1sc2c(n1)c(F)cc(c2)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C16H14FN3OS/c1-20(2)15(21)10-5-3-4-9(6-10)11-7-12(17)14-13(8-11)22-16(18)19-14/h3-8H,1-2H3,(H2,18,19)
• InChIKey: YRUWLWYNKXXPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide
• Synonyms: 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.752186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0548542
• LogD (pH = 7.4): 3.0566921
• Log P: 3.0567155
• Molar Refractivity: 85.5268 cm^3
• Polarizability: 33.85852 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.89
• LOG S: -3.11
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2