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

• ChemBase ID: 521051
• Molecular Formular: C18H17FN4O2S
• Molecular Mass: 372.4165832
• Monoisotopic Mass: 372.10562502
• SMILES: n12c(C(=O)N3CCN(C=O)CCC3)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C18H17FN4O2S/c19-14-4-1-3-13(9-14)15-10-23-16(11-26-18(23)20-15)17(25)22-6-2-5-21(12-24)7-8-22/h1,3-4,9-12H,2,5-8H2
• InChIKey: LWSILZNKPXOFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2707328
• LogD (pH = 7.4): 1.2722771
• Log P: 1.2722969
• Molar Refractivity: 107.9385 cm^3
• Polarizability: 37.003418 Å^3
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -2.98
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 2