N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 737301
• 分子式: C10H13N5O3S2
• 平均质量: 315.37192
• 单一同位素质量: 315.0459813
• SMILES: s1c(nnc1C)SCC(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCOc1nonc1C
• InChI: InChI=1S/C10H13N5O3S2/c1-6-9(15-18-14-6)17-4-3-11-8(16)5-19-10-13-12-7(2)20-10/h3-5H2,1-2H3,(H,11,16)
• InChIKey: DBPNTRQFKCEOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.789353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27407306
• LogD (pH = 7.4): -0.27407095
• Log P: -0.27407077
• 摩尔折射率: 76.841 cm^3
• 极化性: 28.076187 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.33
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7