2-cyclobutaneamido-N-ethyl-N-(2-methylprop-2-en-1-yl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 629434
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)N(CC(=C)C)CC)CC2=O
• Canonical SMILES: CCN(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)CC(=C)C
• InChI: InChI=1S/C19H25N3O3S/c1-4-22(10-11(2)3)18(25)13-8-14-16(15(23)9-13)26-19(20-14)21-17(24)12-6-5-7-12/h12-13H,2,4-10H2,1,3H3,(H,20,21,24)
• InChIKey: JGTPDXTVHZHKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutaneamido-N-ethyl-N-(2-methylprop-2-en-1-yl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-cyclobutaneamido-N-ethyl-N-(2-methylprop-2-en-1-yl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-[(cyclobutylcarbonyl)amino]-N-ethyl-N-(2-methyl-2-propen-1-yl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.637536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2871678
• LogD (pH = 7.4): 2.2869322
• Log P: 2.2871711
• Molar Refractivity: 101.2807 cm^3
• Polarizability: 38.407135 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.91
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5