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

• ChemBase编号: 704810
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C20H26N4O3S/c1-14-13-28-18(22-14)12-23(2)19(25)10-16-20(26)21-8-9-24(16)11-15-6-4-5-7-17(15)27-3/h4-7,13,16H,8-12H2,1-3H3,(H,21,26)
• InChIKey: CPQSEVVIWPWZIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.667959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.024227208
• LogD (pH = 7.4): 0.6187648
• Log P: 0.6353275
• 摩尔折射率: 107.7828 cm^3
• 极化性: 41.79062 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.77
• LOG S: -0.57
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6