N-benzyl-2-cyclobutaneamido-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 358371
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)NCc1ccccc1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)NCc1ccccc1
• InChI: InChI=1S/C20H21N3O3S/c24-16-10-14(18(25)21-11-12-5-2-1-3-6-12)9-15-17(16)27-20(22-15)23-19(26)13-7-4-8-13/h1-3,5-6,13-14H,4,7-11H2,(H,21,25)(H,22,23,26)
• InChIKey: TUQQKUYZTYMCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.637844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.456546
• LogD (pH = 7.4): 2.4563105
• Log P: 2.4565492
• Molar Refractivity: 102.8033 cm^3
• Polarizability: 39.024784 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -4.57
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 5