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

• ChemBase编号: 385574
• 分子式: C15H18FN3O4
• 平均质量: 323.3195232
• 单一同位素质量: 323.12813429
• SMILES: c1(C(=O)N(Cc2nc(no2)COC)CC)c(cc(cc1)F)OC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ccc(cc1OC)F)CC
• InChI: InChI=1S/C15H18FN3O4/c1-4-19(8-14-17-13(9-21-2)18-23-14)15(20)11-6-5-10(16)7-12(11)22-3/h5-7H,4,8-9H2,1-3H3
• InChIKey: YIRLRLNJJKEUDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5178103
• LogD (pH = 7.4): 1.5178105
• Log P: 1.5178105
• 摩尔折射率: 81.9915 cm^3
• 极化性: 30.116814 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.29
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7