3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 467042
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(noc1CN(C(=O)CCn1c(ncc1)CC)C)c1ccncc1
• Canonical SMILES: CCc1nccn1CCC(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H20N6O2/c1-3-14-19-9-11-23(14)10-6-16(24)22(2)12-15-20-17(21-25-15)13-4-7-18-8-5-13/h4-5,7-9,11H,3,6,10,12H2,1-2H3
• InChIKey: WRGHNHNAHSFBBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.05935038
• LogD (pH = 7.4): 0.9363463
• Log P: 1.1382902
• 摩尔折射率: 103.1866 cm^3
• 极化性: 35.27293 Å^3
• 极化表面积: 89.94 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: 0.69
• LOG S: -2.27
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7