2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase ID: 848931
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c12=NCCn1c(CC(=O)NCC1Cc3c(OCC1)cccc3)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2S/c22-17(10-15-12-24-18-19-6-7-21(15)18)20-11-13-5-8-23-16-4-2-1-3-14(16)9-13/h1-4,12-13H,5-11H2,(H,20,22)
• InChIKey: RICQDVXEAWHGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• Synonyms: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.449524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9259045
• LogD (pH = 7.4): 1.5405825
• Log P: 1.5584307
• Molar Refractivity: 96.9562 cm^3
• Polarizability: 36.83754 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.27
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4