4-cyclobutaneamido-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide

• ChemBase ID: 511805
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1ccc(NC(=O)C2CCC2)cc1)C
• Canonical SMILES: CC(c1nc2n(c1)ncs2)NC(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C18H19N5O2S/c1-11(15-9-23-18(22-15)26-10-19-23)20-16(24)13-5-7-14(8-6-13)21-17(25)12-3-2-4-12/h5-12H,2-4H2,1H3,(H,20,24)(H,21,25)
• InChIKey: ADXILOCCYRXWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutaneamido-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide
• IUPAC Traditional name: 4-cyclobutaneamido-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide
• Synonyms: 4-[(cyclobutylcarbonyl)amino]-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.693323
• LogD (pH = 7.4): 2.6937916
• Log P: 2.693798
• Molar Refractivity: 121.0317 cm^3
• Polarizability: 36.940742 Å^3
• Polar Surface Area: 88.39 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: 1.95
• LOG S: -3.56
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 5