7-chloro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 579496
• Molecular Formular: C18H16ClN3O2S
• Molecular Mass: 373.85654
• Monoisotopic Mass: 373.06517545
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H16ClN3O2S/c1-10-7-13-11(2)15(24-16(13)14(19)8-10)17(23)20-4-3-12-9-22-5-6-25-18(22)21-12/h5-9H,3-4H2,1-2H3,(H,20,23)
• InChIKey: QRZHUOHOAWWXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-chloro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: 7-chloro-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.10147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6010923
• LogD (pH = 7.4): 3.6202865
• Log P: 3.6205368
• Molar Refractivity: 109.8831 cm^3
• Polarizability: 37.913017 Å^3
• Polar Surface Area: 59.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -6.84
• Polar Surface Area: 59.54 Å^2
• Rotatable Bonds: 4