1-[(2-benzoyl-1-benzofuran-3-yl)methyl]-4-ethylpiperazine-2,3-dione

• ChemBase编号: 436282
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c(oc2c1cccc2)C(=O)c1ccccc1)CN1C(=O)C(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)Cc1c(oc2c1cccc2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H20N2O4/c1-2-23-12-13-24(22(27)21(23)26)14-17-16-10-6-7-11-18(16)28-20(17)19(25)15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3
• InChIKey: PMFMDYXHGWVJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-benzoyl-1-benzofuran-3-yl)methyl]-4-ethylpiperazine-2,3-dione
• IUPAC传统名: 1-[(2-benzoyl-1-benzofuran-3-yl)methyl]-4-ethylpiperazine-2,3-dione
• 别名: 1-[(2-benzoyl-1-benzofuran-3-yl)methyl]-4-ethylpiperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.465301
• LogD (pH = 7.4): 2.4653013
• Log P: 2.4653013
• 摩尔折射率: 104.3561 cm^3
• 极化性: 40.93549 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.87
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5