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

• ChemBase编号: 695110
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O4/c1-13(24)21-9-14-4-3-7-23(10-14)19(25)17-11-27-18(22-17)12-26-16-6-2-5-15(20)8-16/h2,5-6,8,11,14H,3-4,7,9-10,12H2,1H3,(H,21,24)
• InChIKey: ZLNRSTXWEZVKPO-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-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl}methyl)acetamide
• 别名: N-{[1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.855181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.913832
• LogD (pH = 7.4): 0.91383207
• Log P: 0.91383207
• 摩尔折射率: 95.4312 cm^3
• 极化性: 36.25811 Å^3
• 极化表面积: 84.67 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: 1
• Log P: -0.81
• LOG S: -2.56
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6