3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxamide

• ChemBase ID: 638686
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(sc2=NCCn2c1C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1sc2=NCCn2c1C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2S/c1-12-16(24-18-19-7-8-21(12)18)17(22)20-11-13-6-9-23-15-5-3-2-4-14(15)10-13/h2-5,13H,6-11H2,1H3,(H,20,22)
• InChIKey: WARGSJMLSBKAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• Synonyms: 3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6884371
• LogD (pH = 7.4): 1.7736379
• Log P: 1.7748407
• Molar Refractivity: 98.1327 cm^3
• Polarizability: 36.848095 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.36
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3