{2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy}phosphonic acid

• ChemBase编号: 126673
• 分子式: C18H21O8P
• 平均质量: 396.328301
• 单一同位素质量: 396.09740426
• SMILES: O=P(O)(O)Oc1c(OC)ccc(c1)/C=C/c1cc(OC)c(OC)c(OC)c1
• Canonical SMILES: COc1cc(/C=C/c2ccc(c(c2)OP(=O)(O)O)OC)cc(c1OC)OC
• InChI: InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)
• InChIKey: WDOGQTQEKVLZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy}phosphonic acid
• IUPAC传统名: 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxyphosphonic acid
• 别名: CA4P; CA4PD; fosbretabulin; fosbretabulin disodium; Combretastatin A-4 phosphate

登记号

• PubChem SID: 162221003
• PubChem CID: 5844922; 5351387
• Chemspider ID: 4508406
• 维基百科标题: Combretastatin_A-4_phosphate

理论计算性质

• Acid pKa: 1.6219862
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3281389
• LogD (pH = 7.4): -0.51279986
• Log P: 2.7249713
• 摩尔折射率: 100.2194 cm^3
• 极化性: 38.5234 Å^3
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true