3-[(2-ethoxynaphthalen-1-yl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-4-hydroxy-2H-chromen-2-one

• ChemBase编号: 193416
• 分子式: C31H22O7
• 平均质量: 506.50218
• 单一同位素质量: 506.13655304
• SMILES: c1(C(c2c(c3c(oc2=O)cccc3)O)c2c3c(ccc2OCC)cccc3)c(c2c(oc1=O)cccc2)O
• Canonical SMILES: CCOc1ccc2c(c1C(c1c(=O)oc3c(c1O)cccc3)c1c(=O)oc3c(c1O)cccc3)cccc2
• InChI: InChI=1S/C31H22O7/c1-2-36-23-16-15-17-9-3-4-10-18(17)24(23)25(26-28(32)19-11-5-7-13-21(19)37-30(26)34)27-29(33)20-12-6-8-14-22(20)38-31(27)35/h3-16,25,32-33H,2H2,1H3
• InChIKey: VTEIKRREEJMSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethoxynaphthalen-1-yl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-4-hydroxy-2H-chromen-2-one
• IUPAC传统名: 3-[(2-ethoxynaphthalen-1-yl)(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

登记号

• PubChem SID: 164249326
• PubChem CID: 54682402

理论计算性质

• Acid pKa: 5.818213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3694773
• LogD (pH = 7.4): 2.0893006
• Log P: 4.5518684
• 摩尔折射率: 141.4984 cm^3
• 极化性: 55.178215 Å^3
• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds