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

• ChemBase编号: 500371
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C21H28N4O4S/c1-14-13-30-19(23-14)12-24(2)20(26)10-17-21(27)22-7-8-25(17)11-15-5-6-16(28-3)9-18(15)29-4/h5-6,9,13,17H,7-8,10-12H2,1-4H3,(H,22,27)
• InChIKey: GOAHEELJOFYKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,4-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: 13.453093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0920164
• LogD (pH = 7.4): 0.46989882
• Log P: 0.47765625
• 摩尔折射率: 114.246 cm^3
• 极化性: 44.329502 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: 1.86
• LOG S: -0.42
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6