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

• ChemBase编号: 405160
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CNC(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C18H22FN3O3/c1-22-9-5-4-6-13(22)10-20-18(23)15-11-25-17(21-15)12-24-16-8-3-2-7-14(16)19/h2-3,7-8,11,13H,4-6,9-10,12H2,1H3,(H,20,23)
• InChIKey: XJNGPUXYTPDIPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.197772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25684375
• LogD (pH = 7.4): 1.4882373
• Log P: 2.086752
• 摩尔折射率: 90.821 cm^3
• 极化性: 34.6715 Å^3
• 极化表面积: 67.6 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: 3.0
• LOG S: -3.36
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6