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

• ChemBase编号: 720534
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1nnc(o1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C20H25N5O4/c1-3-4-10-24-11-12-25(20(28)19(24)27)17(15-8-6-5-7-9-15)18(26)21-13-16-23-22-14(2)29-16/h5-9,17H,3-4,10-13H2,1-2H3,(H,21,26)
• InChIKey: CVMVUUHSHJDCMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.17447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.097268395
• LogD (pH = 7.4): -0.09727474
• Log P: -0.097268276
• 摩尔折射率: 106.0417 cm^3
• 极化性: 40.026043 Å^3
• 极化表面积: 108.64 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: 0.25
• LOG S: -2.98
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 8