2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(oxan-4-yl)-2-phenylacetamide

• ChemBase编号: 650312
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NC1CCOCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NC1CCOCC1
• InChI: InChI=1S/C21H29N3O4/c1-2-3-11-23-12-13-24(21(27)20(23)26)18(16-7-5-4-6-8-16)19(25)22-17-9-14-28-15-10-17/h4-8,17-18H,2-3,9-15H2,1H3,(H,22,25)
• InChIKey: KELREGVRHFVPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(oxan-4-yl)-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(oxan-4-yl)-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.104314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9617738
• LogD (pH = 7.4): 0.9617738
• Log P: 0.9617738
• 摩尔折射率: 105.2113 cm^3
• 极化性: 40.834476 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -4.03
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7