2-(butan-2-yl)-N-[2-(1H-imidazol-4-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 222097
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)NCCc1nc[nH]c1)C(CC)C
• Canonical SMILES: CCC(N1C(=O)c2c(C1=O)cc(cc2)C(=O)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C18H20N4O3/c1-3-11(2)22-17(24)14-5-4-12(8-15(14)18(22)25)16(23)20-7-6-13-9-19-10-21-13/h4-5,8-11H,3,6-7H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: ZMESFMCFOFNRFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butan-2-yl)-N-[2-(1H-imidazol-4-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1,3-dioxo-2-(sec-butyl)isoindole-5-carboxamide

登记号

• PubChem SID: 164278007
• PubChem CID: 42648955

理论计算性质

• Acid pKa: 13.030522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42271
• LogD (pH = 7.4): 1.1597819
• Log P: 1.2118086
• 摩尔折射率: 93.6226 cm^3
• 极化性: 34.46483 Å^3
• 极化表面积: 95.16 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