methyl (2E)-2-[2-({6-[2-cyano(2H4)phenoxy]pyrimidin-4-yl}oxy)phenyl]-3-methoxyprop-2-enoate

• ChemBase编号: 161091
• 分子式: C22H17N3O5
• 平均质量: 403.38748
• 单一同位素质量: 403.11682066
• SMILES: c1cc(c(cc1)Oc1cc(ncn1)Oc1c(cccc1)/C(=C\OC)/C(=O)OC)C#N
• Canonical SMILES: CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC
• InChI: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
• InChIKey: WFDXOXNFNRHQEC-GHRIWEEISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2E)-2-[2-({6-[2-cyano(^2H₄)phenoxy]pyrimidin-4-yl}oxy)phenyl]-3-methoxyprop-2-enoate
• IUPAC传统名: methyl (2E)-2-[2-({6-[2-cyano(^2H₄)phenoxy]pyrimidin-4-yl}oxy)phenyl]-3-methoxyprop-2-enoate
• 别名: (αE)-2-[[6-(2-Cyanophenoxy-d4)-4-pyrimidinyl]oxy]-α-(methoxymethylene)benzeneacetic Acid Methyl Ester; Methyl (E)-2-[2-[6-(2-Cyanophenoxy-d4)pyrimidin-4-yloxy]phenyl]-3-methoxypropenoate; Abound-d4; Amistar-d4; Bankit-d4; Cruiser Extreme-d4; Dynasty-d4; Heritage-d4; Ortiva-d4; Priori-d4; Protege-d4; Protege FL-d4; Quadris-d4; Azoxystrobin-d4

登记号

• PubChem SID: 162255226
• PubChem CID: 71313610

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.224741
• LogD (pH = 7.4): 4.2247524
• Log P: 4.2247524
• 摩尔折射率: 108.736 cm^3
• 极化性: 41.557686 Å^3
• 极化表面积: 103.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A965152

Strobilurin fungicide; inhibits mitochondrial respiration by blocking electron transfer between cytochromes b and c1. Agricultural fungicide.

参考文献

• Smalling, K., et al.: Environ. Toxicol. Chem., 29, 2593 (2010)
• Lu, X., et al.: Phytopathol., 100, 1162 (2010)
• Schafer, R., et al.: Environ. Sci. Technol., 45, 1665 (2010)