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

• ChemBase编号: 357833
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc(cc1)F)NCCN1CCCCC1
• InChI: InChI=1S/C18H22FN3O3/c19-14-4-6-15(7-5-14)24-13-17-21-16(12-25-17)18(23)20-8-11-22-9-2-1-3-10-22/h4-7,12H,1-3,8-11,13H2,(H,20,23)
• InChIKey: CVWUVEITSDYVTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.201431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3059079
• LogD (pH = 7.4): 1.4370657
• Log P: 2.0269847
• 摩尔折射率: 91.1508 cm^3
• 极化性: 34.67101 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.36
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7