3-chloro-N-ethyl-2-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 336706
• 分子式: C14H15ClFN3O3
• 平均质量: 327.7386032
• 单一同位素质量: 327.07859726
• SMILES: c1(C(=O)N(Cc2nc(no2)COC)CC)c(c(Cl)ccc1)F
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cccc(c1F)Cl)CC
• InChI: InChI=1S/C14H15ClFN3O3/c1-3-19(7-12-17-11(8-21-2)18-22-12)14(20)9-5-4-6-10(15)13(9)16/h4-6H,3,7-8H2,1-2H3
• InChIKey: HBLZFJRJVQVMOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2780826
• LogD (pH = 7.4): 2.2780826
• Log P: 2.2780826
• 摩尔折射率: 80.3331 cm^3
• 极化性: 29.540495 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.41
• LOG S: -2.8
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6