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

• ChemBase编号: 417101
• 分子式: C16H17FN2O4
• 平均质量: 320.3155832
• 单一同位素质量: 320.11723525
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCC1COCC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCC1COCC1
• InChI: InChI=1S/C16H17FN2O4/c17-12-2-1-3-13(6-12)22-10-15-19-14(9-23-15)16(20)18-7-11-4-5-21-8-11/h1-3,6,9,11H,4-5,7-8,10H2,(H,18,20)
• InChIKey: YAVRJALJWXAWFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2132225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.176749
• LogD (pH = 7.4): 1.1767431
• Log P: 1.176749
• 摩尔折射率: 79.5834 cm^3
• 极化性: 30.231003 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: 0.16
• LOG S: -2.98
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6