1-butyl-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)-1-phenylethyl]piperazine-2,3-dione

• ChemBase编号: 671895
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCC(=O)NCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCNC(=O)CC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O4/c1-2-3-11-23-14-15-25(21(29)20(23)28)18(16-7-5-4-6-8-16)19(27)24-12-9-17(26)22-10-13-24/h4-8,18H,2-3,9-15H2,1H3,(H,22,26)
• InChIKey: JIZLWEXXHWBQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)-1-phenylethyl]piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)-1-phenylethyl]piperazine-2,3-dione
• 别名: 1-butyl-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)-1-phenylethyl]piperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 14.152807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18446831
• LogD (pH = 7.4): 0.18446825
• Log P: 0.18446833
• 摩尔折射率: 107.1664 cm^3
• 极化性: 41.371082 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.88
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 6