2-hydroxy-3-[(1r,4r*)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 798665
• 分子式: C22H19ClO3
• 平均质量: 366.83746
• 单一同位素质量: 366.10227215
• SMILES: c1cc2c(cc1)C(=O)C(=C(C2=O)[C@@H]1CC[C@H](CC1)c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)[C@@H]1CC[C@H](CC1)C1=C(O)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-
• InChIKey: KUCQYCKVKVOKAY-CTYIDZIISA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-[(1r,4r*)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: 2-hydroxy-3-[(1r,4r*)-4-(4-chlorophenyl)cyclohexyl]naphthalene-1,4-dione
• 别名: 2-(trans-4-(4-chlorophenyl)cyclohexyl)-3-hydroxy-1,4-Naphthalenedione

登记号

• CAS号: 95233-18-4

理论计算性质

• Acid pKa: 5.733868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7980695
• LogD (pH = 7.4): 3.3281546
• Log P: 4.9976463
• 摩尔折射率: 103.1065 cm^3
• 极化性: 39.141586 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%