5-[(3-ethyl-1H-1,2,4-triazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 371957
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(nc(on1)Cn1nc(nc1)CC)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)Cn1cnc(n1)CC
• InChI: InChI=1S/C16H19N5O4/c1-5-12-17-9-21(19-12)8-13-18-16(20-25-13)10-6-7-11(22-2)15(24-4)14(10)23-3/h6-7,9H,5,8H2,1-4H3
• InChIKey: LSTVYTVNMUKNLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-ethyl-1H-1,2,4-triazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3-ethyl-1,2,4-triazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-[(3-ethyl-1H-1,2,4-triazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.288808
• LogD (pH = 7.4): 2.2889583
• Log P: 2.2889602
• 摩尔折射率: 112.7432 cm^3
• 极化性: 34.236187 Å^3
• 极化表面积: 97.32 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: 1.88
• LOG S: -3.32
• 极化表面积: 97.32 Å^2
• 可自由旋转的化学键: 7