2-(3-fluorophenoxymethyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 644843
• 分子式: C20H24FN3O4
• 平均质量: 389.4206632
• 单一同位素质量: 389.17508448
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C20H24FN3O4/c1-13(2)20(26)24-8-6-15(7-9-24)22-19(25)17-11-28-18(23-17)12-27-16-5-3-4-14(21)10-16/h3-5,10-11,13,15H,6-9,12H2,1-2H3,(H,22,25)
• InChIKey: JLTCVHMZCSIMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-(1-isobutyrylpiperidin-4-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.335643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6551964
• LogD (pH = 7.4): 1.6551923
• Log P: 1.6551967
• 摩尔折射率: 99.9134 cm^3
• 极化性: 38.084015 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: 1.04
• LOG S: -2.93
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6