4-(4-bromophenyl)-1-(2,5-dimethoxyphenyl)-3-[(1E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione

• ChemBase编号: 215996
• 分子式: C27H25BrN2O4
• 平均质量: 521.4024
• 单一同位素质量: 520.09976929
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)Br)/C(=C/c1ccccc1)/C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1CC(=O)N(C(C1=O)/C(=C/c1ccccc1)/C)c1ccc(cc1)Br)OC
• InChI: InChI=1S/C27H25BrN2O4/c1-18(15-19-7-5-4-6-8-19)26-27(32)29(23-16-22(33-2)13-14-24(23)34-3)17-25(31)30(26)21-11-9-20(28)10-12-21/h4-16,26H,17H2,1-3H3/b18-15+
• InChIKey: SNHFSCHPAGJGLF-OBGWFSINSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-bromophenyl)-1-(2,5-dimethoxyphenyl)-3-[(1E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione
• IUPAC传统名: 4-(4-bromophenyl)-1-(2,5-dimethoxyphenyl)-3-[(1E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione

登记号

• PubChem SID: 164271906
• PubChem CID: 16406481

理论计算性质

• Acid pKa: 9.394634
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7957635
• LogD (pH = 7.4): 4.791447
• Log P: 4.795819
• 摩尔折射率: 134.4633 cm^3
• 极化性: 51.647045 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds