3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 81574
• 分子式: C11H18N3O3PS
• 平均质量: 303.317681
• 单一同位素质量: 303.08064908
• SMILES: P(=S)(NC(=O)NCc1ncccc1)(OCC)OCC
• Canonical SMILES: CCOP(=S)(NC(=O)NCc1ccccn1)OCC
• InChI: InChI=1S/C11H18N3O3PS/c1-3-16-18(19,17-4-2)14-11(15)13-9-10-7-5-6-8-12-10/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15,19)
• InChIKey: FOTAOYBPHIUWHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]-1-(pyridin-2-ylmethyl)urea
• 别名: -[Diethylthiophosphonato-2-(pyridin-2-yl)urea]

登记号

• MDL号: MFCD00122125
• PubChem SID: 162068693
• PubChem CID: 2777465

理论计算性质

• Acid pKa: 7.650835
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2107983
• LogD (pH = 7.4): 1.0646342
• Log P: 1.2314386
• 摩尔折射率: 77.7128 cm^3
• 极化性: 30.914146 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true