2-cyclobutaneamido-7-oxo-N-[2-(propan-2-yloxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 320042
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)NCCOC(C)C)CC2=O
• Canonical SMILES: CC(OCCNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)C
• InChI: InChI=1S/C18H25N3O4S/c1-10(2)25-7-6-19-16(23)12-8-13-15(14(22)9-12)26-18(20-13)21-17(24)11-4-3-5-11/h10-12H,3-9H2,1-2H3,(H,19,23)(H,20,21,24)
• InChIKey: PICUERVBHGBFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.637903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4584805
• LogD (pH = 7.4): 1.4582449
• Log P: 1.4584836
• Molar Refractivity: 98.4016 cm^3
• Polarizability: 37.55627 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.44
• LOG S: -4.09
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 6