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

• ChemBase编号: 821618
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.587306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19031774
• LogD (pH = 7.4): 0.39555788
• Log P: 0.41165143
• 摩尔折射率: 102.8861 cm^3
• 极化性: 39.95573 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -1.47
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6