2-cyclobutaneamido-N-(2-methylpropyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 727445
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)NCC(C)C)CC2=O
• Canonical SMILES: CC(CNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)C
• InChI: InChI=1S/C17H23N3O3S/c1-9(2)8-18-15(22)11-6-12-14(13(21)7-11)24-17(19-12)20-16(23)10-4-3-5-10/h9-11H,3-8H2,1-2H3,(H,18,22)(H,19,20,23)
• InChIKey: ZLTJCHWDPRNHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.91

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.637946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.976376
• LogD (pH = 7.4): 1.9761406
• Log P: 1.9763793
• Molar Refractivity: 91.9349 cm^3
• Polarizability: 34.992348 Å^3
• Polar Surface Area: 88.16 Å^2