{5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-phenyl-1,3-oxazol-4-yl}triphenylphosphanium perchlorate

• ChemBase编号: 193068
• 分子式: C38H33ClN3O6P
• 平均质量: 694.111881
• 单一同位素质量: 693.1795501
• SMILES: c1(c(oc(n1)c1ccccc1)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.O=c1cccc2n1C[C@@H]1C[C@H]2CN(C1)c1oc(nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H33N3O2P.ClHO4/c42-35-23-13-22-34-30-24-28(26-41(34)35)25-40(27-30)38-37(39-36(43-38)29-14-5-1-6-15-29)44(31-16-7-2-8-17-31,32-18-9-3-10-19-32)33-20-11-4-12-21-33;2-1(3,4)5/h1-23,28,30H,24-27H2;(H,2,3,4,5)/q+1;/p-1/t28?,30-;/m0./s1
• InChIKey: NWUGHVVKWXFIMO-LJPAVBQTSA-M

名称和登记号

名称

• IUPAC标准名: {5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-2-phenyl-1,3-oxazol-4-yl}triphenylphosphanium perchlorate
• IUPAC传统名: {5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-2-phenyl-1,3-oxazol-4-yl}triphenylphosphanium perchlorate

登记号

• PubChem SID: 164248978
• PubChem CID: 52993765

理论计算性质

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.7496724
• LogD (pH = 7.4): 6.7496724
• Log P: 6.7496724
• 摩尔折射率: 189.1385 cm^3
• 极化性: 68.28259 Å^3

分子性质

产品相关信息

• 成盐信息: ClO4-
• 分类: Derivatives & analogs of Natural Compounds