5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase编号: 267285
• 分子式: C11H6BrN3O3
• 平均质量: 308.08764
• 单一同位素质量: 306.95925307
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)Cc1ncon1
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(=O)N2Cc1nocn1
• InChI: InChI=1S/C11H6BrN3O3/c12-6-1-2-8-7(3-6)10(16)11(17)15(8)4-9-13-5-18-14-9/h1-3,5H,4H2
• InChIKey: JVRRUXPWYUPVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC传统名: 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione
• 别名: 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)-2,3-dihydro-1H-indole-2,3-dione

登记号

• MDL号: MFCD11538287
• PubChem SID: 164323195
• PubChem CID: 28782785

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4354188
• LogD (pH = 7.4): 1.4354188
• Log P: 1.4354188
• 摩尔折射率: 65.9531 cm^3
• 极化性: 24.18139 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 197 - 199°C
• 疏水性(logP): 0.726

产品相关信息

• 纯度: 95%