2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-phenylacetamide

• ChemBase编号: 734147
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1nc(cs1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C21H26N4O3S/c1-3-4-10-24-11-12-25(21(28)20(24)27)18(16-8-6-5-7-9-16)19(26)22-13-17-23-15(2)14-29-17/h5-9,14,18H,3-4,10-13H2,1-2H3,(H,22,26)
• InChIKey: ISCSTHAQWKRXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.826579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.588242
• LogD (pH = 7.4): 1.5883869
• Log P: 1.5883902
• 摩尔折射率: 110.4753 cm^3
• 极化性: 42.64739 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.85
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8