({7-[difluoro(phosphono)methyl]naphthalen-2-yl}difluoromethyl)phosphonic acid

• ChemBase编号: 2853
• 分子式: C12H10F4O6P2
• 平均质量: 388.1453348
• 单一同位素质量: 387.98887418
• SMILES: C(c1ccc2ccc(cc2c1)C(F)(F)P(=O)(O)O)(F)(F)P(=O)(O)O
• Canonical SMILES: FC(P(=O)(O)O)(c1ccc2c(c1)cc(cc2)C(P(=O)(O)O)(F)F)F
• InChI: InChI=1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)
• InChIKey: VHKBLEYUHBIBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({7-[difluoro(phosphono)methyl]naphthalen-2-yl}difluoromethyl)phosphonic acid
• IUPAC传统名: {7-[difluoro(phosphono)methyl]naphthalen-2-yl}difluoromethylphosphonic acid
• 别名: {[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid

登记号

• PubChem SID: 46505029; 160966300
• PubChem CID: 446662

理论计算性质

JChem

• Acid pKa: 0.19006427
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.9967523
• LogD (pH = 7.4): -3.8810353
• Log P: 1.6331047
• 摩尔折射率: 75.952 cm^3
• 极化性: 29.40939 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.85
• LOG S: -2.67
• 溶解度: 8.28e-01 g/l

详细说明

DrugBank - DB03154

Drug information: experimental