N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methylpyrazine-2-carboxamide

• ChemBase编号: 518484
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: n1c(onc1COC)CN(C(=O)c1ncc(nc1)C)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cnc(cn1)C)CC
• InChI: InChI=1S/C13H17N5O3/c1-4-18(7-12-16-11(8-20-3)17-21-12)13(19)10-6-14-9(2)5-15-10/h5-6H,4,7-8H2,1-3H3
• InChIKey: UAGGMOGHQTZXFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3127709
• LogD (pH = 7.4): -0.31276944
• Log P: -0.3127694
• 摩尔折射率: 75.2176 cm^3
• 极化性: 27.868393 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: -1.1
• LOG S: -1.69
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 6