1-2,4-dichloro-6-[3-(2-chlorophenyl)-3-oxoprop-1-en-1-yl]phenoxy-N,N-diethylmethanethioamide

• ChemBase编号: 84059
• 分子式: C20H18Cl3NO2S
• 平均质量: 442.78642
• 单一同位素质量: 441.01238286
• SMILES: O(c1c(cc(cc1/C=C/C(=O)c1ccccc1Cl)Cl)Cl)C(=S)N(CC)CC
• Canonical SMILES: CCN(C(=S)Oc1c(/C=C/C(=O)c2ccccc2Cl)cc(cc1Cl)Cl)CC
• InChI: InChI=1S/C20H18Cl3NO2S/c1-3-24(4-2)20(27)26-19-13(11-14(21)12-17(19)23)9-10-18(25)15-7-5-6-8-16(15)22/h5-12H,3-4H2,1-2H3
• InChIKey: FTACCHNLNITCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-2,4-dichloro-6-[3-(2-chlorophenyl)-3-oxoprop-1-en-1-yl]phenoxy-N,N-diethylmethanethioamide
• IUPAC传统名: 1-2,4-dichloro-6-[3-(2-chlorophenyl)-3-oxoprop-1-en-1-yl]phenoxy-N,N-diethylmethanethioamide
• 别名: O-{2,4-dichloro-6-[3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl} N,N-diethylcarbamothioate

登记号

• MDL号: MFCD01935632
• PubChem SID: 162071175
• PubChem CID: 5709432

理论计算性质

• Acid pKa: 15.433508
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.0270123
• LogD (pH = 7.4): 7.0270123
• Log P: 7.0270123
• 摩尔折射率: 118.382 cm^3
• 极化性: 45.44225 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false