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

• ChemBase编号: 523606
• 分子式: C10H13N5O3S
• 平均质量: 283.30692
• 单一同位素质量: 283.0739103
• SMILES: n1c(onc1COC)CN(C(=O)c1nnsc1)CC
• Canonical SMILES: CCN(C(=O)c1csnn1)Cc1nc(no1)COC
• InChI: InChI=1S/C10H13N5O3S/c1-3-15(10(16)7-6-19-14-12-7)4-9-11-8(5-17-2)13-18-9/h6H,3-5H2,1-2H3
• InChIKey: GBQYJYOPWUMPCL-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}-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-4-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.27425307
• LogD (pH = 7.4): 0.2742532
• Log P: 0.2742532
• 摩尔折射率: 69.2379 cm^3
• 极化性: 24.98202 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: -1.59
• LOG S: -1.22
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 6