1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-[(2-methylphenyl)methoxy]azetidine

• ChemBase ID: 571240
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C17H17N3O2S/c1-12-4-2-3-5-13(12)11-22-14-8-20(9-14)16(21)15-10-19-6-7-23-17(19)18-15/h2-7,10,14H,8-9,11H2,1H3
• InChIKey: FIOIZZFKUNCLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-[(2-methylphenyl)methoxy]azetidine
• IUPAC Traditional name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-[(2-methylphenyl)methoxy]azetidine
• Synonyms: 6-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.556223
• LogD (pH = 7.4): 2.5562541
• Log P: 2.5562546
• Molar Refractivity: 100.4107 cm^3
• Polarizability: 33.523315 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.09
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4