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

• ChemBase编号: 501622
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C21H28N4O3S/c1-14-15(2)18(28-4)6-5-16(14)12-25-9-7-23-21(27)17(25)11-20(26)24(3)13-19-22-8-10-29-19/h5-6,8,10,17H,7,9,11-13H2,1-4H3,(H,23,27)
• InChIKey: QXYMHEHODLUGJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.674314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49210516
• LogD (pH = 7.4): 1.4794776
• Log P: 1.5308001
• 摩尔折射率: 113.2737 cm^3
• 极化性: 43.558567 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: 2.17
• LOG S: -0.67
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6