(5E)-5-[(5-bromo-1H-indol-3-yl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione

• ChemBase编号: 218906
• 分子式: C23H20BrN3O5
• 平均质量: 498.326
• 单一同位素质量: 497.05863276
• SMILES: N1(C(=O)/C(=C/c2c3c([nH]c2)ccc(c3)Br)/C(=O)NC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)NC(=O)/C(=C\c2c[nH]c3c2cc(Br)cc3)/C1=O
• InChI: InChI=1S/C23H20BrN3O5/c1-31-19-6-3-13(9-20(19)32-2)7-8-27-22(29)17(21(28)26-23(27)30)10-14-12-25-18-5-4-15(24)11-16(14)18/h3-6,9-12,25H,7-8H2,1-2H3,(H,26,28,30)/b17-10+
• InChIKey: RWGWOWBKTSABHP-LICLKQGHSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-5-[(5-bromo-1H-indol-3-yl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione
• IUPAC传统名: (5E)-5-[(5-bromo-1H-indol-3-yl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164274816
• PubChem CID: 16408846

理论计算性质

• Acid pKa: 7.834502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.570403
• LogD (pH = 7.4): 3.4382114
• Log P: 3.572386
• 摩尔折射率: 122.0212 cm^3
• 极化性: 47.415657 Å^3
• 极化表面积: 100.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds