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

• ChemBase ID: 828636
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)C)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C23H28N4O2S/c1-15-4-6-18(7-5-15)12-23(11-9-21(29)26-23)10-8-20(28)24-13-19-14-27-16(2)17(3)30-22(27)25-19/h4-7,14H,8-13H2,1-3H3,(H,24,28)(H,26,29)
• InChIKey: VACQWIGFMKOMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.120735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7767277
• LogD (pH = 7.4): 2.821641
• Log P: 2.822245
• Molar Refractivity: 130.2352 cm^3
• Polarizability: 45.11894 Å^3
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -4.4
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 7