1-[(2-hydroxynaphthalen-1-yl)(3,4,5-trimethoxyphenyl)methyl]naphthalen-2-ol

• ChemBase编号: 78874
• 分子式: C30H26O5
• 平均质量: 466.52444
• 单一同位素质量: 466.17802393
• SMILES: O(c1c(cc(cc1OC)C(c1c(ccc2ccccc12)O)c1c(ccc2ccccc12)O)OC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(c1c(O)ccc2c1cccc2)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C30H26O5/c1-33-25-16-20(17-26(34-2)30(25)35-3)27(28-21-10-6-4-8-18(21)12-14-23(28)31)29-22-11-7-5-9-19(22)13-15-24(29)32/h4-17,27,31-32H,1-3H3
• InChIKey: IKXMHCWCVGLADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxynaphthalen-1-yl)(3,4,5-trimethoxyphenyl)methyl]naphthalen-2-ol
• IUPAC传统名: 1-[(2-hydroxynaphthalen-1-yl)(3,4,5-trimethoxyphenyl)methyl]naphthalen-2-ol
• 别名: 1-[(2-hydroxy-1-naphthyl)(3,4,5-trimethoxyphenyl)methyl]-2-naphthol

登记号

• MDL号: MFCD00276390
• PubChem SID: 162043637
• PubChem CID: 2774380

理论计算性质

• Acid pKa: 9.591193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.384637
• LogD (pH = 7.4): 6.3818974
• Log P: 6.384672
• 摩尔折射率: 136.6906 cm^3
• 极化性: 55.119263 Å^3
• 极化表面积: 68.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false