[1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1-phosphonoethyl]phosphonic acid

• ChemBase编号: 5059
• 分子式: C20H18O8P2
• 平均质量: 448.299642
• 单一同位素质量: 448.0476908
• SMILES: c12ccccc1oc1c2cccc1c1cc(ccc1)CC(P(=O)(O)O)(P(=O)(O)O)O
• Canonical SMILES: OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1cccc2c1oc1c2cccc1)O)O
• InChI: InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
• InChIKey: BYVXAUZOTGITQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1-phosphonoethyl]phosphonic acid
• IUPAC传统名: 1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1-phosphonoethylphosphonic acid
• 别名: [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID

登记号

• PubChem SID: 99443881; 160968490
• PubChem CID: 16122553

理论计算性质

JChem

• Acid pKa: 0.68527704
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.1404662
• LogD (pH = 7.4): -2.4671419
• Log P: 2.468583
• 摩尔折射率: 109.5866 cm^3
• 极化性: 45.794724 Å^3
• 极化表面积: 148.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.73
• LOG S: -3.8
• 溶解度: 7.14e-02 g/l

详细说明

DrugBank - DB07410

Drug information: experimental