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

• ChemBase ID: 533980
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)N(CCCC)C)CC2=O
• Canonical SMILES: CCCCN(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)C
• InChI: InChI=1S/C18H25N3O3S/c1-3-4-8-21(2)17(24)12-9-13-15(14(22)10-12)25-18(19-13)20-16(23)11-6-5-7-11/h11-12H,3-10H2,1-2H3,(H,19,20,23)
• InChIKey: OKGUYUKTLCBZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.637698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.279648
• LogD (pH = 7.4): 2.2794125
• Log P: 2.2796512
• Molar Refractivity: 96.961 cm^3
• Polarizability: 36.82262 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: 2.28
• LOG S: -4.69
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4