{[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethyl}phosphonic acid

• ChemBase编号: 3817
• 分子式: C18H20F4O6P2
• 平均质量: 470.2889348
• 单一同位素质量: 470.0671245
• SMILES: C(CCCc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccc(C(F)(F)P(=O)(O)O)cc1
• Canonical SMILES: FC(P(=O)(O)O)(c1ccc(cc1)CCCCc1ccc(cc1)C(P(=O)(O)O)(F)F)F
• InChI: InChI=1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)
• InChIKey: SRHSAABKYJDBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethyl}phosphonic acid
• IUPAC传统名: [4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethylphosphonic acid
• 别名: [(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid

登记号

• PubChem SID: 160967254; 46504784
• PubChem CID: 446665

理论计算性质

JChem

• Acid pKa: 0.19007061
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.6597107
• LogD (pH = 7.4): -1.5439868
• Log P: 3.970146
• 摩尔折射率: 103.042 cm^3
• 极化性: 38.571964 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.73
• LOG S: -3.79
• 溶解度: 7.69e-02 g/l

详细说明

DrugBank - DB04204

Drug information: experimental