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

• ChemBase编号: 394278
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCCC1OCCCC1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCCC1CCCCO1
• InChI: InChI=1S/C18H21FN2O4/c19-13-4-6-15(7-5-13)24-12-17-21-16(11-25-17)18(22)20-9-8-14-3-1-2-10-23-14/h4-7,11,14H,1-3,8-10,12H2,(H,20,22)
• InChIKey: GNTXFVCSCUBJON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0810914
• LogD (pH = 7.4): 2.0810857
• Log P: 2.0810916
• 摩尔折射率: 88.7108 cm^3
• 极化性: 33.878616 Å^3
• 极化表面积: 73.59 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: 2.92
• LOG S: -4.59
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7