[5-(dimethylamino)-2-phenyl-1,3-oxazol-4-yl]triphenylphosphanium iodide

• ChemBase编号: 85245
• 分子式: C29H26IN2OP
• 平均质量: 576.407771
• 单一同位素质量: 576.08274809
• SMILES: n1c(c2ccccc2)oc(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N(C)C.[I-]
• Canonical SMILES: CN(c1oc(nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)C.[I-]
• InChI: InChI=1S/C29H26N2OP.HI/c1-31(2)29-28(30-27(32-29)23-15-7-3-8-16-23)33(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;/h3-22H,1-2H3;1H/q+1;/p-1
• InChIKey: VIBYHTSGDOAVBT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [5-(dimethylamino)-2-phenyl-1,3-oxazol-4-yl]triphenylphosphanium iodide
• IUPAC传统名: [5-(dimethylamino)-2-phenyl-1,3-oxazol-4-yl]triphenylphosphanium iodide
• 别名: N,N-dimethyl-N-[2-phenyl-4-(1,1,1-triphenylphosphonio)-1,3-oxazol-5-yl]amine iodide

登记号

• MDL号: MFCD00547040
• PubChem SID: 162072361
• PubChem CID: 2795245

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.8366475
• LogD (pH = 7.4): 6.8366475
• Log P: 6.8366475
• 摩尔折射率: 146.9036 cm^3
• 极化性: 53.205906 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false