ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})[(6-methoxypyridin-3-yl)methyl]amine

• ChemBase编号: 700742
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: n1c(onc1COC)CN(Cc1cnc(cc1)OC)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccc(nc1)OC)CC
• InChI: InChI=1S/C14H20N4O3/c1-4-18(8-11-5-6-13(20-3)15-7-11)9-14-16-12(10-19-2)17-21-14/h5-7H,4,8-10H2,1-3H3
• InChIKey: LRYCAWBGPKGAOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})[(6-methoxypyridin-3-yl)methyl]amine
• IUPAC传统名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})[(6-methoxypyridin-3-yl)methyl]amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(6-methoxypyridin-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.74504346
• LogD (pH = 7.4): 1.4250722
• Log P: 1.4465822
• 摩尔折射率: 79.6026 cm^3
• 极化性: 29.953682 Å^3
• 极化表面积: 73.51 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: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.45
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8