2-methylpropyl 2-{[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate

• ChemBase编号: 189492
• 分子式: C26H30O6
• 平均质量: 438.5128
• 单一同位素质量: 438.20423868
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OCC(C)C)C)cc2)Oc1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(COC(=O)C(Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(C)(C)C)C)C
• InChI: InChI=1S/C26H30O6/c1-16(2)14-30-25(28)17(3)31-20-11-12-21-22(13-20)29-15-23(24(21)27)32-19-9-7-18(8-10-19)26(4,5)6/h7-13,15-17H,14H2,1-6H3
• InChIKey: SJCSQGMWEYVMEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 2-{[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate
• IUPAC传统名: 2-methylpropyl 2-{[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy}propanoate

登记号

• PubChem SID: 164245402
• PubChem CID: 2788815

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.0508385
• LogD (pH = 7.4): 6.0508385
• Log P: 6.0508385
• 摩尔折射率: 121.7363 cm^3
• 极化性: 47.494137 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds