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

• ChemBase编号: 6322
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: o1nc(C)cc1CCCCCOc1ccc(cc1Cl)C1=NCCO1
• Canonical SMILES: Cc1noc(c1)CCCCCOc1ccc(cc1Cl)C1=NCCO1
• InChI: InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
• InChIKey: FCSKOFQQCWLGMV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162103436
• PubChem CID: 1788

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.859024
• LogD (pH = 7.4): 3.861658
• Log P: 3.8616917
• 摩尔折射率: 93.8406 cm^3
• 极化性: 35.591896 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: 4.48
• LOG S: -4.31
• 溶解度: 1.72e-02 g/l

详细说明

DrugBank - DB08719

Drug information: experimental