2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-phenylacetamide

• ChemBase编号: 522025
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1onc(c1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C21H26N4O4/c1-3-4-10-24-11-12-25(21(28)20(24)27)18(16-8-6-5-7-9-16)19(26)22-14-17-13-15(2)23-29-17/h5-9,13,18H,3-4,10-12,14H2,1-2H3,(H,22,26)
• InChIKey: MUDJRGHVDZVCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(3-methylisoxazol-5-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• 极化性: 40.86375 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.753856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1409731
• LogD (pH = 7.4): 1.1409757
• Log P: 1.1409775
• 摩尔折射率: 107.2594 cm^3

Provided by Chembridge

• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.07