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

• ChemBase编号: 625491
• 分子式: C10H13N5O3S2
• 平均质量: 315.37192
• 单一同位素质量: 315.0459813
• SMILES: n1c(noc1COC)CNC(=O)CSc1sc(nn1)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C10H13N5O3S2/c1-6-13-14-10(20-6)19-5-8(16)11-3-7-12-9(4-17-2)18-15-7/h3-5H2,1-2H3,(H,11,16)
• InChIKey: KMDSYTUFPPJUAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.555478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32563886
• LogD (pH = 7.4): -0.32566398
• Log P: -0.3256362
• 摩尔折射率: 76.6467 cm^3
• 极化性: 28.151955 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: -1.85
• LOG S: -1.23
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7