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

• ChemBase编号: 646088
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N(Cc1nnc(o1)C)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N(Cc1nnc(o1)C)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O4/c1-4-5-11-25-12-13-26(21(29)20(25)28)18(16-9-7-6-8-10-16)19(27)24(3)14-17-23-22-15(2)30-17/h6-10,18H,4-5,11-14H2,1-3H3
• InChIKey: HTJNNZIUXHTDJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12640776
• LogD (pH = 7.4): 0.12640779
• Log P: 0.12640779
• 摩尔折射率: 110.9384 cm^3
• 极化性: 41.856766 Å^3
• 极化表面积: 99.85 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: 0
• Log P: 0.67
• LOG S: -3.26
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 8