2-(2-amino-6-fluoro-1,3-benzothiazol-4-yl)-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 524709
• Molecular Formular: C20H22FN3OS
• Molecular Mass: 371.4715832
• Monoisotopic Mass: 371.14676156
• SMILES: C(=O)(c1c(c2c3nc(sc3cc(c2)F)N)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: Fc1cc2sc(nc2c(c1)c1ccccc1C(=O)N(C(C)C)C(C)C)N
• InChI: InChI=1S/C20H22FN3OS/c1-11(2)24(12(3)4)19(25)15-8-6-5-7-14(15)16-9-13(21)10-17-18(16)23-20(22)26-17/h5-12H,1-4H3,(H2,22,23)
• InChIKey: SQUYSRBDKPABHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.397793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.583387
• LogD (pH = 7.4): 4.6032224
• Log P: 4.6034813
• Molar Refractivity: 103.8616 cm^3
• Polarizability: 41.23245 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.35
• LOG S: -4.77
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4