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

• ChemBase编号: 848012
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C21H28N4O4S/c1-14-13-30-18(23-14)12-24(2)19(26)10-16-21(27)22-8-9-25(16)11-15-6-5-7-17(28-3)20(15)29-4/h5-7,13,16H,8-12H2,1-4H3,(H,22,27)
• InChIKey: AQGSSKKGDXPPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-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: 13.571995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08001985
• LogD (pH = 7.4): 0.4695344
• Log P: 0.47765625
• 摩尔折射率: 114.246 cm^3
• 极化性: 44.330994 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.4
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6