1-[(4-chlorophenyl)(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol

• ChemBase编号: 87069
• 分子式: C27H19ClO2
• 平均质量: 410.89156
• 单一同位素质量: 410.10735753
• SMILES: Oc1c(c2ccccc2cc1)C(c1c(ccc2ccccc12)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1c(O)ccc2c1cccc2)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C27H19ClO2/c28-20-13-9-19(10-14-20)25(26-21-7-3-1-5-17(21)11-15-23(26)29)27-22-8-4-2-6-18(22)12-16-24(27)30/h1-16,25,29-30H
• InChIKey: LQWQJJSAUKFOOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
• IUPAC传统名: 1-[(4-chlorophenyl)(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
• 别名: 1-[(4-chlorophenyl)(2-hydroxy-1-naphthyl)methyl]-2-naphthol

登记号

• MDL号: MFCD00029391
• PubChem SID: 162074185
• PubChem CID: 47966

理论计算性质

• Acid pKa: 9.595827
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 7.4616957
• LogD (pH = 7.4): 7.4589853
• Log P: 7.4617305
• 摩尔折射率: 122.1058 cm^3
• 极化性: 49.484894 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