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

• ChemBase编号: 523430
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: c1(C(=O)N2C(COC)CCCC2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: COCC1CCCCN1C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C18H21FN2O4/c1-23-10-14-6-2-3-8-21(14)18(22)16-11-25-17(20-16)12-24-15-7-4-5-13(19)9-15/h4-5,7,9,11,14H,2-3,6,8,10,12H2,1H3
• InChIKey: IHOHHXCQXCVRCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.244808
• LogD (pH = 7.4): 2.244808
• Log P: 2.244808
• 摩尔折射率: 88.7421 cm^3
• 极化性: 33.878624 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.49
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5