({[(2,5-dichloro-1-benzothiophen-3-yl)methyl]sulfanyl}(methoxy)phosphoryl)(ethyl)amine

• ChemBase编号: 83207
• 分子式: C12H14Cl2NO2PS2
• 平均质量: 370.254821
• 单一同位素质量: 368.95806268
• SMILES: s1c(c(c2cc(ccc12)Cl)CSP(=O)(NCC)OC)Cl
• Canonical SMILES: COP(=O)(SCc1c(Cl)sc2c1cc(Cl)cc2)NCC
• InChI: InChI=1S/C12H14Cl2NO2PS2/c1-3-15-18(16,17-2)19-7-10-9-6-8(13)4-5-11(9)20-12(10)14/h4-6H,3,7H2,1-2H3,(H,15,16)
• InChIKey: MOLGPVLMEDQUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[(2,5-dichloro-1-benzothiophen-3-yl)methyl]sulfanyl}(methoxy)phosphoryl)(ethyl)amine
• IUPAC传统名: {[(2,5-dichloro-1-benzothiophen-3-yl)methyl]sulfanyl(methoxy)phosphoryl}(ethyl)amine
• 别名: [(2,5-Dichlorobenzo[b]thiophen-3-ylmethyl)thio]ethylamidomethylphosphate

登记号

• MDL号: MFCD01566595
• PubChem SID: 162070326
• PubChem CID: 612077

理论计算性质

• Acid pKa: 13.280781
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.210953
• LogD (pH = 7.4): 4.2109523
• Log P: 4.210953
• 摩尔折射率: 88.0183 cm^3
• 极化性: 35.937614 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true