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

• ChemBase ID: 861391
• Molecular Formular: C22H26N4O3S
• Molecular Mass: 426.53184
• Monoisotopic Mass: 426.17256171
• SMILES: c12n(cc(n1)CCNC(=O)CCC1(NC(=O)CC1)Cc1cc(OC)ccc1)ccs2
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCCc2cn3c(n2)scc3)CCC(=O)N1
• InChI: InChI=1S/C22H26N4O3S/c1-29-18-4-2-3-16(13-18)14-22(9-6-20(28)25-22)8-5-19(27)23-10-7-17-15-26-11-12-30-21(26)24-17/h2-4,11-13,15H,5-10,14H2,1H3,(H,23,27)(H,25,28)
• InChIKey: PTPBZOQENHUMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.032422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5232799
• LogD (pH = 7.4): 1.5424923
• Log P: 1.542743
• Molar Refractivity: 126.1506 cm^3
• Polarizability: 44.215137 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -3.41
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 8