1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1,4-diium; bis(tetrafluoroboranuide)

• ChemBase编号: 278912
• 分子式: C9H18B2F8N4O
• 平均质量: 371.8746456
• 单一同位素质量: 372.15389778
• SMILES: n1c(noc1C)C[NH+]1CCC[NH2+]CC1.[B-](F)(F)(F)F.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.F[B-](F)(F)F.Cc1onc(n1)C[NH+]1CC[NH2+]CCC1
• InChI: InChI=1S/C9H16N4O.2BF4/c1-8-11-9(12-14-8)7-13-5-2-3-10-4-6-13;2*2-1(3,4)5/h10H,2-7H2,1H3;;/q;2*-1/p+2
• InChIKey: RMTMZDHTINURME-UHFFFAOYSA-P

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1,4-diium; bis(tetrafluoroboranuide)
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1,4-diium ditetrafluoroborate
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1,4-diium; bis(tetrafluoroboranuide)

登记号

• MDL号: MFCD20233551
• PubChem SID: 164334822
• PubChem CID: 54595035

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.4741178
• LogD (pH = 7.4): -2.6357977
• Log P: -0.10355535
• 摩尔折射率: 77.2208 cm^3
• 极化性: 20.47917 Å^3
• 极化表面积: 59.97 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

• 疏水性(logP): 0.648

产品相关信息

• 纯度: 95%