3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)propanamide

• ChemBase ID: 321346
• Molecular Formular: C22H25FN4O3S
• Molecular Mass: 444.5223032
• Monoisotopic Mass: 444.1631399
• SMILES: c12n(cc(n1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)cc(s2)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCc2cn3c(n2)sc(c3)C)CCC(=O)N1
• InChI: InChI=1S/C22H25FN4O3S/c1-14-12-27-13-16(25-21(27)31-14)11-24-19(28)5-7-22(8-6-20(29)26-22)10-15-3-4-17(23)18(9-15)30-2/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,24,28)(H,26,29)
• InChIKey: SDPKNHWFUJUFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)propanamide
• IUPAC Traditional name: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)propanamide
• Synonyms: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.269983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0708578
• LogD (pH = 7.4): 2.0939894
• Log P: 2.0942929
• Molar Refractivity: 126.7239 cm^3
• Polarizability: 43.856388 Å^3
• Polar Surface Area: 84.73 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -3.91
• Polar Surface Area: 84.73 Å^2