5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

• ChemBase编号: 6326
• 分子式: C18H20Cl2N2O3
• 平均质量: 383.269
• 单一同位素质量: 382.08509787
• SMILES: Cc1cc(on1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
• Canonical SMILES: Cc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
• InChI: InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3
• InChIKey: JJDHAOLOHQTGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole
• IUPAC传统名: 5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole
• 别名: 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE

登记号

• PubChem SID: 162103378
• PubChem CID: 441048

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.464931
• LogD (pH = 7.4): 4.4657264
• Log P: 4.4657364
• 摩尔折射率: 98.6454 cm^3
• 极化性: 37.53364 Å^3
• 极化表面积: 56.85 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: 4.92
• LOG S: -4.54
• 溶解度: 1.12e-02 g/l

详细说明

DrugBank - DB08723

Drug information: experimental