2-(4-fluorophenoxymethyl)-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 598408
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCC1OCCCC1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C17H19FN2O4/c18-12-4-6-13(7-5-12)23-11-16-20-15(10-24-16)17(21)19-9-14-3-1-2-8-22-14/h4-7,10,14H,1-3,8-9,11H2,(H,19,21)
• InChIKey: FZLOILGTTDBOIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.184645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0211318
• LogD (pH = 7.4): 2.0211256
• Log P: 2.0211318
• 摩尔折射率: 83.8454 cm^3
• 极化性: 32.05366 Å^3
• 极化表面积: 73.59 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: 2.67
• LOG S: -4.18
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6