ethyl 2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 339798
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCC(C1)COc1cccc(c1)F
• InChI: InChI=1S/C18H21FN2O4/c1-2-23-17(22)16-12-25-18(20-16)21-8-4-5-13(10-21)11-24-15-7-3-6-14(19)9-15/h3,6-7,9,12-13H,2,4-5,8,10-11H2,1H3
• InChIKey: SMVPCXYRTGHYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7506368
• LogD (pH = 7.4): 3.7506368
• Log P: 3.550637
• 摩尔折射率: 89.991 cm^3
• 极化性: 34.066975 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: 2.86
• LOG S: -4.18
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7