1-[(2-chlorophenyl)(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol

• ChemBase编号: 78876
• 分子式: C27H19ClO2
• 平均质量: 410.89156
• 单一同位素质量: 410.10735753
• SMILES: Clc1c(cccc1)C(c1c(ccc2ccccc12)O)c1c(ccc2ccccc12)O
• Canonical SMILES: Clc1ccccc1C(c1c(O)ccc2c1cccc2)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C27H19ClO2/c28-22-12-6-5-11-21(22)27(25-19-9-3-1-7-17(19)13-15-23(25)29)26-20-10-4-2-8-18(20)14-16-24(26)30/h1-16,27,29-30H
• InChIKey: FAWXCJYVBLXPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
• IUPAC传统名: 1-[(2-chlorophenyl)(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
• 别名: 1-[(2-chlorophenyl)(2-hydroxy-1-naphthyl)methyl]-2-naphthol

登记号

• MDL号: MFCD00276821
• PubChem SID: 162043639
• PubChem CID: 2774383

理论计算性质

• Acid pKa: 9.570836
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 7.461694
• LogD (pH = 7.4): 7.458823
• Log P: 7.4617305
• 摩尔折射率: 122.1058 cm^3
• 极化性: 49.489708 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false