2-(2-chloro-6-fluorobenzamido)-N-cyclohexyl-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 325003
• Molecular Formular: C22H23ClFN3O3S
• Molecular Mass: 463.9527232
• Monoisotopic Mass: 463.11326851
• SMILES: c12c(nc(NC(=O)c3c(F)cccc3Cl)s1)CC(C(=O)N(C1CCCCC1)C)CC2=O
• Canonical SMILES: CN(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1c(F)cccc1Cl)C1CCCCC1
• InChI: InChI=1S/C22H23ClFN3O3S/c1-27(13-6-3-2-4-7-13)21(30)12-10-16-19(17(28)11-12)31-22(25-16)26-20(29)18-14(23)8-5-9-15(18)24/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3,(H,25,26,29)
• InChIKey: LTEGUIIZLKDGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorobenzamido)-N-cyclohexyl-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-(2-chloro-6-fluorobenzamido)-N-cyclohexyl-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-[(2-chloro-6-fluorobenzoyl)amino]-N-cyclohexyl-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.713592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.131553
• LogD (pH = 7.4): 4.1295795
• Log P: 4.131579
• Molar Refractivity: 117.7931 cm^3
• Polarizability: 44.34646 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -6.4
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4