N-(2-methoxyethyl)-2-(1-methyl-3-oxopiperazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 833823
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: C(C1C(=O)NCCN1C)C(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)CC1N(C)CCNC1=O)Cc1nccs1
• InChI: InChI=1S/C14H22N4O3S/c1-17-5-3-16-14(20)11(17)9-13(19)18(6-7-21-2)10-12-15-4-8-22-12/h4,8,11H,3,5-7,9-10H2,1-2H3,(H,16,20)
• InChIKey: FINWIVGZIUCAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(1-methyl-3-oxopiperazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(1-methyl-3-oxopiperazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-(1-methyl-3-oxo-2-piperazinyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.670578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0084767
• LogD (pH = 7.4): -1.1461715
• Log P: -1.10982
• 摩尔折射率: 83.159 cm^3
• 极化性: 32.35952 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: -0.76
• LOG S: -2.24
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7