1-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-(methoxymethyl)pyrrolidine

• ChemBase ID: 341261
• Molecular Formular: C18H18ClN3O2S
• Molecular Mass: 375.87242
• Monoisotopic Mass: 375.08082551
• SMILES: n12c(C(=O)N3CC(CC3)COC)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C18H18ClN3O2S/c1-24-10-12-6-7-21(8-12)17(23)16-11-25-18-20-15(9-22(16)18)13-4-2-3-5-14(13)19/h2-5,9,11-12H,6-8,10H2,1H3
• InChIKey: FWMCHVRQOMEATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: 1-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-(methoxymethyl)pyrrolidine
• Synonyms: 6-(2-chlorophenyl)-3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6657424
• LogD (pH = 7.4): 2.667122
• Log P: 2.6671395
• Molar Refractivity: 110.4244 cm^3
• Polarizability: 38.67245 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -5.2
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3