N-(2,2-dimethyloxan-4-yl)-2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 528620
• 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)NC1CC(OCC1)(C)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H21FN2O4/c1-18(2)9-13(7-8-25-18)20-17(22)15-10-24-16(21-15)11-23-14-5-3-12(19)4-6-14/h3-6,10,13H,7-9,11H2,1-2H3,(H,20,22)
• InChIKey: IADQACJWNQAQDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.334429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8163118
• LogD (pH = 7.4): 1.8163074
• Log P: 1.816312
• 摩尔折射率: 88.5222 cm^3
• 极化性: 33.878597 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.29
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5