({[(2,6-dichloropyridin-4-yl)methyl]sulfanyl}(ethoxy)phosphoryl)(propan-2-yl)amine

• ChemBase编号: 84361
• 分子式: C11H17Cl2N2O2PS
• 平均质量: 343.209641
• 单一同位素质量: 342.01254078
• SMILES: P(=O)(NC(C)C)(SCc1cc(nc(c1)Cl)Cl)OCC
• Canonical SMILES: CCOP(=O)(NC(C)C)SCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H17Cl2N2O2PS/c1-4-17-18(16,15-8(2)3)19-7-9-5-10(12)14-11(13)6-9/h5-6,8H,4,7H2,1-3H3,(H,15,16)
• InChIKey: PELVPTDHIZASFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[(2,6-dichloropyridin-4-yl)methyl]sulfanyl}(ethoxy)phosphoryl)(propan-2-yl)amine
• IUPAC传统名: {[(2,6-dichloropyridin-4-yl)methyl]sulfanyl(ethoxy)phosphoryl}(isopropyl)amine
• 别名: S-(2,6-Dichloropyrid-4-yl)-O-ethyl(isopropylamino)thiophosphonate

登记号

• MDL号: MFCD00125102
• PubChem SID: 162071477
• PubChem CID: 2781957

理论计算性质

• Acid pKa: 12.9792595
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.164997
• LogD (pH = 7.4): 3.1649961
• Log P: 3.164997
• 摩尔折射率: 84.6514 cm^3
• 极化性: 32.676563 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true