N-ethyl-2-(4-fluorophenoxy)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 639932
• 分子式: C15H18FN3O4
• 平均质量: 323.3195232
• 单一同位素质量: 323.12813429
• SMILES: n1c(onc1COC)CN(C(=O)COc1ccc(F)cc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)COc1ccc(cc1)F)CC
• InChI: InChI=1S/C15H18FN3O4/c1-3-19(8-14-17-13(9-21-2)18-23-14)15(20)10-22-12-6-4-11(16)5-7-12/h4-7H,3,8-10H2,1-2H3
• InChIKey: VBEGEIPLDYSYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-fluorophenoxy)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-(4-fluorophenoxy)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N-ethyl-2-(4-fluorophenoxy)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.510536
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4724045
• LogD (pH = 7.4): 1.4724045
• Log P: 1.4724045
• 摩尔折射率: 80.8199 cm^3
• 极化性: 30.318768 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.33
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8