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

• ChemBase编号: 783446
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCCN1CCCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc(cc1)F)NCCN1CCCCCC1
• InChI: InChI=1S/C19H24FN3O3/c20-15-5-7-16(8-6-15)25-14-18-22-17(13-26-18)19(24)21-9-12-23-10-3-1-2-4-11-23/h5-8,13H,1-4,9-12,14H2,(H,21,24)
• InChIKey: JIZSAXAPAORNIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.201476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27726507
• LogD (pH = 7.4): 1.4922127
• Log P: 2.4715536
• 摩尔折射率: 95.7518 cm^3
• 极化性: 36.501534 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: 1.62
• LOG S: -3.22
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7