N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 605221
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(Cc2n(cnn2)CC)C)cc1
• Canonical SMILES: CCn1cnnc1CN(c1ccc(cn1)c1onc(n1)COc1ccccc1)C
• InChI: InChI=1S/C20H21N7O2/c1-3-27-14-22-24-19(27)12-26(2)18-10-9-15(11-21-18)20-23-17(25-29-20)13-28-16-7-5-4-6-8-16/h4-11,14H,3,12-13H2,1-2H3
• InChIKey: PMLDVWUIDAFBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5732486
• LogD (pH = 7.4): 2.6491952
• Log P: 2.650259
• 摩尔折射率: 121.7033 cm^3
• 极化性: 40.897068 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.57
• LOG S: -4.39
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 7