5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione

• ChemBase编号: 6004
• 分子式: C20H19FN2O6
• 平均质量: 402.3730632
• 单一同位素质量: 402.12271456
• SMILES: Fc1ccc(cc1)Oc1ccc(cc1)OC1(CCOCC)C(=O)NC(=O)NC1=O
• Canonical SMILES: CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)F)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)
• InChIKey: XRSYNYGEEYTXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
• 别名: 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE

登记号

• PubChem SID: 160969429; 99444859
• PubChem CID: 657061

理论计算性质

JChem

• Acid pKa: 7.5893016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4332082
• LogD (pH = 7.4): 2.2232428
• Log P: 2.4366894
• 摩尔折射率: 98.6523 cm^3
• 极化性: 38.321724 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.9
• LOG S: -4.82
• 溶解度: 6.10e-03 g/l

详细说明

DrugBank - DB08388

Drug information: experimental