N,N-diethyl-2-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 553488
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(c2nnn(c2)CC(=O)N(CC)CC)onc1c1c(C)cccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)c1onc(n1)c1ccccc1C)CC
• InChI: InChI=1S/C17H20N6O2/c1-4-22(5-2)15(24)11-23-10-14(19-21-23)17-18-16(20-25-17)13-9-7-6-8-12(13)3/h6-10H,4-5,11H2,1-3H3
• InChIKey: IPJXQZPWYQVDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,3-triazol-1-yl}acetamide
• 别名: N,N-diethyl-2-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.829615
• LogD (pH = 7.4): 2.8296154
• Log P: 2.8296154
• 摩尔折射率: 126.3138 cm^3
• 极化性: 35.982845 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6