1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]azepane

• ChemBase ID: 426207
• Molecular Formular: C18H18FN3OS
• Molecular Mass: 343.4184232
• Monoisotopic Mass: 343.11546143
• SMILES: n12c(C(=O)N3CCCCCC3)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N1CCCCCC1
• InChI: InChI=1S/C18H18FN3OS/c19-14-7-5-6-13(10-14)15-11-22-16(12-24-18(22)20-15)17(23)21-8-3-1-2-4-9-21/h5-7,10-12H,1-4,8-9H2
• InChIKey: YDZFYCQPRYGGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]azepane
• IUPAC Traditional name: 1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]azepane
• Synonyms: 3-(1-azepanylcarbonyl)-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4803877
• LogD (pH = 7.4): 3.481937
• Log P: 3.4819567
• Molar Refractivity: 103.9853 cm^3
• Polarizability: 35.746918 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.66
• LOG S: -5.38
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2