2-(2-fluorophenoxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 587645
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(C(=O)N(C2CCN(CC2)C)C)nc(oc1)COc1c(F)cccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1coc(n1)COc1ccccc1F)C
• InChI: InChI=1S/C18H22FN3O3/c1-21-9-7-13(8-10-21)22(2)18(23)15-11-25-17(20-15)12-24-16-6-4-3-5-14(16)19/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: DIMMQGLIDVKZEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4015167
• LogD (pH = 7.4): 0.3610701
• Log P: 1.4084563
• 摩尔折射率: 91.3375 cm^3
• 极化性: 34.671375 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 0.51
• LOG S: -2.19
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5