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

• ChemBase编号: 776997
• 分子式: C17H18ClFN2O3
• 平均质量: 352.7878232
• 单一同位素质量: 352.09899835
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H18ClFN2O3/c1-11-4-6-21(7-5-11)17(22)14-9-24-16(20-14)10-23-15-3-2-12(19)8-13(15)18/h2-3,8-9,11H,4-7,10H2,1H3
• InChIKey: IKRYHSJKCDALEZ-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]-4-methylpiperidine
• IUPAC传统名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-methylpiperidine
• 别名: 1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.12308
• LogD (pH = 7.4): 3.12308
• Log P: 3.12308
• 摩尔折射率: 87.3818 cm^3
• 极化性: 33.271294 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: -4.6
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4