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

• ChemBase ID: 599663
• Molecular Formular: C23H20FN3O2S
• Molecular Mass: 421.4872032
• Monoisotopic Mass: 421.12602612
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C23H20FN3O2S/c1-29-21-10-3-2-8-17(21)19-9-5-11-26(19)22(28)20-14-30-23-25-18(13-27(20)23)15-6-4-7-16(24)12-15/h2-4,6-8,10,12-14,19H,5,9,11H2,1H3
• InChIKey: WEHYRECWJYVGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.217833
• LogD (pH = 7.4): 4.2193685
• Log P: 4.2193885
• Molar Refractivity: 125.5293 cm^3
• Polarizability: 44.167877 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: 4.64
• LOG S: -6.66
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3