1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-(2-methoxyethyl)piperidine

• ChemBase编号: 690247
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: c1(C(=O)N2C(CCOC)CCCC2)nc(oc1)COc1ccc(F)cc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O4/c1-24-11-9-15-4-2-3-10-22(15)19(23)17-12-26-18(21-17)13-25-16-7-5-14(20)6-8-16/h5-8,12,15H,2-4,9-11,13H2,1H3
• InChIKey: LTRLZGHSTRVULK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3047676
• LogD (pH = 7.4): 2.3047676
• Log P: 2.3047676
• 摩尔折射率: 93.6075 cm^3
• 极化性: 35.70525 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.24
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6