diethyl ({[3-(3,5-dibromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)(sulfanylidene)phosphonite

• ChemBase编号: 86433
• 分子式: C14H17Br2N2O4PS2
• 平均质量: 532.207541
• 单一同位素质量: 529.87340966
• SMILES: n1c(onc1c1cc(c(c(c1)Br)OC)Br)CSP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SCc1onc(n1)c1cc(Br)c(c(c1)Br)OC)OCC
• InChI: InChI=1S/C14H17Br2N2O4PS2/c1-4-20-23(24,21-5-2)25-8-12-17-14(18-22-12)9-6-10(15)13(19-3)11(16)7-9/h6-7H,4-5,8H2,1-3H3
• InChIKey: OLQLIGSFFWLDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl ({[3-(3,5-dibromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)(sulfanylidene)phosphonite
• IUPAC传统名: diethyl {[3-(3,5-dibromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl(sulfanylidene)phosphonite
• 别名: S-{[3-(3,5-dibromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl} O,O-diethyl phosphodithioate

登记号

• MDL号: MFCD00177219
• PubChem SID: 162073549
• PubChem CID: 2798883

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7326117
• LogD (pH = 7.4): 5.7326117
• Log P: 5.7326117
• 摩尔折射率: 123.7058 cm^3
• 极化性: 44.434795 Å^3
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false