2,2,2-trichloroethyl N-[bis(diethoxyphosphoryl)methyl]carbamate

• ChemBase编号: 75010
• 分子式: C12H24Cl3NO8P2
• 平均质量: 478.627382
• 单一同位素质量: 477.00427303
• SMILES: P(=O)(C(P(=O)(OCC)OCC)NC(=O)OCC(Cl)(Cl)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(P(=O)(OCC)OCC)NC(=O)OCC(Cl)(Cl)Cl)OCC
• InChI: InChI=1S/C12H24Cl3NO8P2/c1-5-21-25(18,22-6-2)11(26(19,23-7-3)24-8-4)16-10(17)20-9-12(13,14)15/h11H,5-9H2,1-4H3,(H,16,17)
• InChIKey: BRJDIQQHRGQVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trichloroethyl N-[bis(diethoxyphosphoryl)methyl]carbamate
• IUPAC传统名: 2,2,2-trichloroethyl N-[bis(diethoxyphosphoryl)methyl]carbamate
• 别名: Tetraethyl(TROC-aminomethylene)bisphosphonate; Tetraethyl ({[(2,2,2-trichloroethoxy)carbonyl]amino}methylene)bis(phosphonate)

登记号

• MDL号: MFCD04038931
• PubChem SID: 162039928
• PubChem CID: 2773814

理论计算性质

• Acid pKa: 10.323375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.578212
• LogD (pH = 7.4): 3.5777447
• Log P: 3.578218
• 摩尔折射率: 99.3259 cm^3
• 极化性: 40.20838 Å^3
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true