1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 566758
• 分子式: C19H17F2N3O3S
• 平均质量: 405.4183864
• 单一同位素质量: 405.09586886
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C19H17F2N3O3S/c20-12-4-5-17(14(21)9-12)26-11-13-10-15(23-27-13)19(25)24-7-2-1-3-16(24)18-22-6-8-28-18/h4-6,8-10,16H,1-3,7,11H2
• InChIKey: WTJKIMYPKLFHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3124306
• LogD (pH = 7.4): 3.3125935
• Log P: 3.3125956
• 摩尔折射率: 98.4212 cm^3
• 极化性: 36.68697 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -5.07
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5