[5-(azepan-1-yl)-2-(2-phenylethenyl)-1,3-oxazol-4-yl]triphenylphosphanium iodide

• ChemBase编号: 82107
• 分子式: C35H34IN2OP
• 平均质量: 656.535491
• 单一同位素质量: 656.14534835
• SMILES: n1c(/C=C/c2ccccc2)oc(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCCC1.[I-]
• Canonical SMILES: c1ccc(cc1)/C=C/c1oc(c(n1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCCC1.[I-]
• InChI: InChI=1S/C35H34N2OP.HI/c1-2-16-28-37(27-15-1)35-34(36-33(38-35)26-25-29-17-7-3-8-18-29)39(30-19-9-4-10-20-30,31-21-11-5-12-22-31)32-23-13-6-14-24-32;/h3-14,17-26H,1-2,15-16,27-28H2;1H/q+1;/p-1
• InChIKey: HCMDPZKCUIADOX-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [5-(azepan-1-yl)-2-(2-phenylethenyl)-1,3-oxazol-4-yl]triphenylphosphanium iodide
• IUPAC传统名: [5-(azepan-1-yl)-2-(2-phenylethenyl)-1,3-oxazol-4-yl]triphenylphosphanium iodide
• 别名: (2-Styryl-5-azepan-1-yl-1,3-oxazol-4-yl)(triphenyl)phosphonium iodide

登记号

• MDL号: MFCD00790538
• PubChem SID: 162069226
• PubChem CID: 5708911

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.6720085
• LogD (pH = 7.4): 8.6720085
• Log P: 8.6720085
• 摩尔折射率: 163.4019 cm^3
• 极化性: 62.756878 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false