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

• ChemBase编号: 5053
• 分子式: C20H20O7P2
• 平均质量: 434.316122
• 单一同位素质量: 434.06842624
• SMILES: c1ccccc1c1cc(ccc1)c1cc(ccc1)CC(P(=O)(O)O)(P(=O)(O)O)O
• Canonical SMILES: OC(P(=O)(O)O)(P(=O)(O)O)Cc1cccc(c1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
• InChIKey: YXQQNSYZOQHKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethyl}phosphonic acid
• IUPAC传统名: 1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethylphosphonic acid
• 别名: (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID

登记号

• PubChem SID: 160968484; 99443875
• PubChem CID: 16086422

理论计算性质

JChem

• Acid pKa: 0.6852656
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.8540753
• LogD (pH = 7.4): -2.180751
• Log P: 2.7549741
• 摩尔折射率: 109.554 cm^3
• 极化性: 44.833107 Å^3
• 极化表面积: 135.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.82
• LOG S: -3.57
• 溶解度: 1.17e-01 g/l

详细说明

DrugBank - DB07404

Drug information: experimental