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

• ChemBase ID: 750293
• Molecular Formular: C17H15FN4O2S
• Molecular Mass: 358.3900032
• Monoisotopic Mass: 358.08997496
• SMILES: n12c(C(=O)N3CC(=O)NCCC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN4O2S/c18-12-4-2-11(3-5-12)13-8-22-14(10-25-17(22)20-13)16(24)21-7-1-6-19-15(23)9-21/h2-5,8,10H,1,6-7,9H2,(H,19,23)
• InChIKey: KQLBPCKMBXOFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.62165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96858037
• LogD (pH = 7.4): 0.97015315
• Log P: 0.9701735
• Molar Refractivity: 102.9422 cm^3
• Polarizability: 35.169636 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: 0.52
• LOG S: -2.26
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 2