3-[bis(propan-2-yloxy)phosphoryl]-1-(3-chloro-4-fluorophenyl)urea

• ChemBase编号: 95689
• 分子式: C13H19ClFN2O4P
• 平均质量: 352.7261242
• 单一同位素质量: 352.07549963
• SMILES: P(=O)(NC(=O)Nc1ccc(c(c1)Cl)F)(OC(C)C)OC(C)C
• Canonical SMILES: O=C(NP(=O)(OC(C)C)OC(C)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H19ClFN2O4P/c1-8(2)20-22(19,21-9(3)4)17-13(18)16-10-5-6-12(15)11(14)7-10/h5-9H,1-4H3,(H2,16,17,18,19)
• InChIKey: VNMSRSZVPIMVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[bis(propan-2-yloxy)phosphoryl]-1-(3-chloro-4-fluorophenyl)urea
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-3-(diisopropoxyphosphoryl)urea
• 别名: 1-(Diisopropylphosphonato)-N2-(3-chloro-4-fluorophenyl)urea

登记号

• MDL号: MFCD01312341
• PubChem SID: 162082338
• PubChem CID: 2780237

理论计算性质

• Acid pKa: 4.759173
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7490797
• LogD (pH = 7.4): 2.4154465
• Log P: 3.3507614
• 摩尔折射率: 83.2056 cm^3
• 极化性: 32.010532 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true