4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}benzonitrile

• ChemBase编号: 517647
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: c1(nc(on1)COc1ccc(C#N)cc1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: N#Cc1ccc(cc1)OCc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C19H17N3O5/c1-23-15-9-8-14(17(24-2)18(15)25-3)19-21-16(27-22-19)11-26-13-6-4-12(10-20)5-7-13/h4-9H,11H2,1-3H3
• InChIKey: BOMQAODMRMAYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}benzonitrile
• IUPAC传统名: 4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}benzonitrile
• 别名: 4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}benzonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1104794
• LogD (pH = 7.4): 3.1104794
• Log P: 3.1104794
• 摩尔折射率: 107.5992 cm^3
• 极化性: 37.251186 Å^3
• 极化表面积: 99.63 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: 8
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.04
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 7