[2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]triphenylphosphanium iodide

• ChemBase编号: 85242
• 分子式: C33H31ClIN2O2P
• 平均质量: 680.942671
• 单一同位素质量: 680.08564055
• SMILES: n1c(c2ccc(cc2)Cl)oc(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CC(C)OC(C1)C.[I-]
• Canonical SMILES: CC1OC(C)CN(C1)c1oc(nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(cc1)Cl.[I-]
• InChI: InChI=1S/C33H31ClN2O2P.HI/c1-24-22-36(23-25(2)37-24)33-32(35-31(38-33)26-18-20-27(34)21-19-26)39(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30;/h3-21,24-25H,22-23H2,1-2H3;1H/q+1;/p-1
• InChIKey: VHCCNOKNASVDTH-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]triphenylphosphanium iodide
• IUPAC传统名: [2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]triphenylphosphanium iodide
• 别名: [2-(4-chlorophenyl)-5-(2,6-dimethylmorpholino)-1,3-oxazol-4-yl](triphenyl)phosphonium iodide

登记号

• MDL号: MFCD00790539
• PubChem SID: 162072358
• PubChem CID: 2795239

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 8.055342
• LogD (pH = 7.4): 8.055342
• Log P: 8.055342
• 摩尔折射率: 169.6205 cm^3
• 极化性: 62.334896 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false