{1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethyl}phosphonic acid

• ChemBase编号: 5074
• 分子式: C20H20O8P2
• 平均质量: 450.315522
• 单一同位素质量: 450.06334086
• SMILES: c1ccccc1c1cc(ccc1)c1cc(ccc1)OCC(P(=O)(O)O)(P(=O)(O)O)O
• Canonical SMILES: OP(=O)(C(P(=O)(O)O)(COc1cccc(c1)c1cccc(c1)c1ccccc1)O)O
• InChI: InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
• InChIKey: NWIARQRYIRVYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethyl}phosphonic acid
• IUPAC传统名: 1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethylphosphonic acid
• 别名: [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)

登记号

• PubChem SID: 99443897; 160968505
• PubChem CID: 16122556

理论计算性质

JChem

• Acid pKa: 0.6492808
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -2.1201413
• LogD (pH = 7.4): -2.465137
• Log P: 2.4898899
• 摩尔折射率: 111.0418 cm^3
• 极化性: 45.535915 Å^3
• 极化表面积: 144.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.84
• LOG S: -3.93
• 溶解度: 5.26e-02 g/l

详细说明

DrugBank - DB07426

Drug information: experimental