1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-methoxypiperidine

• ChemBase编号: 376952
• 分子式: C17H18F2N2O4
• 平均质量: 352.3326264
• 单一同位素质量: 352.12346351
• SMILES: c1(C(=O)N2CC(OC)CCC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: COC1CCCN(C1)C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C17H18F2N2O4/c1-23-11-4-3-7-21(9-11)17(22)15-8-12(25-20-15)10-24-16-13(18)5-2-6-14(16)19/h2,5-6,8,11H,3-4,7,9-10H2,1H3
• InChIKey: GREGFOUDMYQOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-methoxypiperidine
• IUPAC传统名: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-methoxypiperidine
• 别名: 1-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-3-methoxypiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2124298
• LogD (pH = 7.4): 2.2124298
• Log P: 2.2124298
• 摩尔折射率: 85.6406 cm^3
• 极化性: 31.845171 Å^3
• 极化表面积: 64.8 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: 1.61
• LOG S: -3.71
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4