2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase ID: 821618
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(sc1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1csc(n1)C
• InChI: InChI=1S/C19H24N4O3S/c1-13-22-15(12-27-13)10-21-18(24)9-16-19(25)20-7-8-23(16)11-14-5-3-4-6-17(14)26-2/h3-6,12,16H,7-11H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: KOCHMUFFZFGQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• Synonyms: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.587306
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19031774
• LogD (pH = 7.4): 0.39555788
• Log P: 0.41165143
• Molar Refractivity: 102.8861 cm^3
• Polarizability: 39.95573 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -1.47
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6