bis[(2-chloro-6-fluorophenyl)methyl]amino N-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]carbamate

• ChemBase编号: 95662
• 分子式: C21H19Cl4F2N3O2S
• 平均质量: 557.2682664
• 单一同位素质量: 554.99201502
• SMILES: N(=C(\N1CCSCC1)/C(Cl)Cl)/C(=O)ON(Cc1c(cccc1Cl)F)Cc1c(cccc1Cl)F
• Canonical SMILES: O=C(/N=C(/N1CCSCC1)\C(Cl)Cl)ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H19Cl4F2N3O2S/c22-15-3-1-5-17(26)13(15)11-30(12-14-16(23)4-2-6-18(14)27)32-21(31)28-20(19(24)25)29-7-9-33-10-8-29/h1-6,19H,7-12H2
• InChIKey: HRSTZEVJGYOTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis[(2-chloro-6-fluorophenyl)methyl]amino N-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]carbamate
• IUPAC传统名: bis[(2-chloro-6-fluorophenyl)methyl]amino N-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]carbamate
• 别名: N,N-bis(2-chloro-6-fluorobenzyl)-N-[({[2,2-dichloro-1-(1,4-thiazinan-4-yl)ethylidene]amino}carbonyl)oxy]amine

登记号

• MDL号: MFCD09998101
• PubChem SID: 162082311
• PubChem CID: 5924939

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.9656663
• LogD (pH = 7.4): 5.9656663
• Log P: 5.9656663
• 摩尔折射率: 130.5041 cm^3
• 极化性: 50.01153 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false