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

• ChemBase编号: 600491
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C21H28N4O3S/c1-4-28-19-8-6-5-7-16(19)12-25-10-9-22-21(27)18(25)11-20(26)24(3)13-17-14-29-15(2)23-17/h5-8,14,18H,4,9-13H2,1-3H3,(H,22,27)
• InChIKey: FOWBQCMHPPQZSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39777136
• LogD (pH = 7.4): 0.97641027
• Log P: 0.99213547
• 摩尔折射率: 112.5314 cm^3
• 极化性: 43.625774 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.41
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6