diethyl 4-methoxyphenyl phosphate

• ChemBase编号: 5359
• 分子式: C11H17O5P
• 平均质量: 260.223441
• 单一同位素质量: 260.08136027
• SMILES: O=P(OCC)(OCC)Oc1ccc(OC)cc1
• Canonical SMILES: CCOP(=O)(Oc1ccc(cc1)OC)OCC
• InChI: InChI=1S/C11H17O5P/c1-4-14-17(12,15-5-2)16-11-8-6-10(13-3)7-9-11/h6-9H,4-5H2,1-3H3
• InChIKey: GDWXALVJBAAUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl 4-methoxyphenyl phosphate
• IUPAC传统名: diethyl 4-methoxyphenyl phosphate
• 别名: DIETHYL 4-METHOXYPHENYL PHOSPHATE

登记号

• PubChem SID: 99444192; 160968788
• PubChem CID: 11207678

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3276815
• LogD (pH = 7.4): 2.3276815
• Log P: 2.3276815
• 摩尔折射率: 63.8368 cm^3
• 极化性: 25.615221 Å^3
• 极化表面积: 53.99 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: 1.95
• LOG S: -1.75
• 溶解度: 4.59e+00 g/l

详细说明

DrugBank - DB07721

Drug information: experimental