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

• ChemBase编号: 396245
• 分子式: C11H16N6O3S2
• 平均质量: 344.41314
• 单一同位素质量: 344.0725304
• SMILES: n1c(onc1COC)CN(C(=O)CSc1sc(nn1)N)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CSc1nnc(s1)N)CC
• InChI: InChI=1S/C11H16N6O3S2/c1-3-17(4-8-13-7(5-19-2)16-20-8)9(18)6-21-11-15-14-10(12)22-11/h3-6H2,1-2H3,(H2,12,14)
• InChIKey: YVLNJKXNTAWLOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450413
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.041164905
• LogD (pH = 7.4): -0.041163296
• Log P: -0.04116324
• 摩尔折射率: 86.025 cm^3
• 极化性: 31.203636 Å^3
• 极化表面积: 120.26 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: 1
• Log P: -1.42
• LOG S: -1.81
• 极化表面积: 120.26 Å^2
• 可自由旋转的化学键: 8