1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methylpiperidine

• ChemBase编号: 628804
• 分子式: C17H18ClFN2O3
• 平均质量: 352.7878232
• 单一同位素质量: 352.09899835
• SMILES: c1(C(=O)N2C(C)CCCC2)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C17H18ClFN2O3/c1-11-4-2-3-7-21(11)17(22)14-9-24-16(20-14)10-23-15-6-5-12(19)8-13(15)18/h5-6,8-9,11H,2-4,7,10H2,1H3
• InChIKey: WPNXQTVZKFJIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methylpiperidine
• IUPAC传统名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methylpiperidine
• 别名: 1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.252636
• LogD (pH = 7.4): 3.252636
• Log P: 3.252636
• 摩尔折射率: 87.252 cm^3
• 极化性: 33.271275 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4