1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-methylpiperidine

• ChemBase编号: 858542
• 分子式: C17H18F2N2O3
• 平均质量: 336.3332264
• 单一同位素质量: 336.12854889
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C17H18F2N2O3/c1-11-5-7-21(8-6-11)17(22)15-9-12(24-20-15)10-23-16-13(18)3-2-4-14(16)19/h2-4,9,11H,5-8,10H2,1H3
• InChIKey: OPPWCCMWZAXWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-methylpiperidine
• IUPAC传统名: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-methylpiperidine
• 别名: 1-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.931226
• LogD (pH = 7.4): 2.931226
• Log P: 2.931226
• 摩尔折射率: 84.0765 cm^3
• 极化性: 31.08627 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: 2.58
• LOG S: -4.41
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4