4-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one

• ChemBase ID: 712525
• Molecular Formular: C17H15ClN4O2S
• Molecular Mass: 374.8446
• Monoisotopic Mass: 374.06042442
• SMILES: n12c(C(=O)N3CC(=O)NCCC3)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: O=C1NCCCN(C1)C(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C17H15ClN4O2S/c18-12-5-2-1-4-11(12)13-8-22-14(10-25-17(22)20-13)16(24)21-7-3-6-19-15(23)9-21/h1-2,4-5,8,10H,3,6-7,9H2,(H,19,23)
• InChIKey: XSZUGNLDUNFGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one
• Synonyms: 4-{[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.344645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4301325
• LogD (pH = 7.4): 1.4314983
• Log P: 1.4315162
• Molar Refractivity: 107.5306 cm^3
• Polarizability: 37.37385 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.06
• LOG S: -2.84
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 2