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

• ChemBase编号: 193457
• 分子式: C38H32BrClN3O6P
• 平均质量: 773.007941
• 单一同位素质量: 771.09006207
• SMILES: c1(c(oc(n1)c1ccc(cc1)Br)N1CC2c3n(c(=O)ccc3)C[C@@H](C1)C2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Brc1ccc(cc1)c1oc(c(n1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C38H32BrN3O2P.ClHO4/c39-30-21-19-28(20-22-30)36-40-37(38(44-36)41-24-27-23-29(26-41)34-17-10-18-35(43)42(34)25-27)45(31-11-4-1-5-12-31,32-13-6-2-7-14-32)33-15-8-3-9-16-33;2-1(3,4)5/h1-22,27,29H,23-26H2;(H,2,3,4,5)/q+1;/p-1
• InChIKey: KFNXNDVOEBTDNP-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164249367
• PubChem CID: 44657972

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.518425
• LogD (pH = 7.4): 7.518425
• Log P: 7.518425
• 摩尔折射率: 196.7613 cm^3
• 极化性: 70.88183 Å^3
• 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

分子性质

产品相关信息

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