4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(3-fluorophenoxymethyl)-1,3-oxazole

• ChemBase编号: 696499
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: c1(C(=O)N2C(C=CC2)CC)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H17FN2O3/c1-2-13-6-4-8-20(13)17(21)15-10-23-16(19-15)11-22-14-7-3-5-12(18)9-14/h3-7,9-10,13H,2,8,11H2,1H3
• InChIKey: PPFXCWJCWLVPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(3-fluorophenoxymethyl)-1,3-oxazole
• IUPAC传统名: 4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-2-(3-fluorophenoxymethyl)-1,3-oxazole
• 别名: 4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-[(3-fluorophenoxy)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6764383
• LogD (pH = 7.4): 2.6764383
• Log P: 2.6764383
• 摩尔折射率: 83.1788 cm^3
• 极化性: 31.063913 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.38
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5