2-chloro-3-[4-(4-chlorophenyl)(1,2,2,6,6-2H5)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 164150
• 分子式: C22H18Cl2O2
• 平均质量: 385.28312
• 单一同位素质量: 384.06838518
• SMILES: c12c(C(=O)C(=C(C1=O)C1CCC(CC1)c1ccc(cc1)Cl)Cl)cccc2
• Canonical SMILES: Clc1ccc(cc1)C1CCC(CC1)C1=C(Cl)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H18Cl2O2/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)22(26)18-4-2-1-3-17(18)21(19)25/h1-4,9-13,15H,5-8H2
• InChIKey: QUUMPHYEOKHOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-[4-(4-chlorophenyl)(1,2,2,6,6-^2H₅)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: 2-chloro-3-[4-(4-chlorophenyl)(1,2,2,6,6-^2H₅)cyclohexyl]naphthalene-1,4-dione
• 别名: 2-[4-(4-Chlorophenyl)cyclohexyl-d5]-3-chloro-1,4-naphthalenedione; 2-Chloro-3-[4-(4-chlorophenyl)cyclohexyl-d5]-1,4-naphthalenedione

登记号

• CAS号: 1189507-64-9
• PubChem SID: 162258285
• PubChem CID: 46780975

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.9052563
• LogD (pH = 7.4): 5.9052563
• Log P: 5.9052563
• 摩尔折射率: 105.9304 cm^3
• 极化性: 40.363018 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - C365067

Intermediate to make Atovaquone-d5.