N-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-4-yl}acetamide

• ChemBase编号: 763743
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C18H20FN3O4/c1-12(23)20-14-5-7-22(8-6-14)18(24)16-10-26-17(21-16)11-25-15-4-2-3-13(19)9-15/h2-4,9-10,14H,5-8,11H2,1H3,(H,20,23)
• InChIKey: RYBHFUXTBNMLDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.640641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4116745
• LogD (pH = 7.4): 0.41167456
• Log P: 0.4116746
• 摩尔折射率: 90.712 cm^3
• 极化性: 34.434113 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.26
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5