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

• ChemBase编号: 563876
• 分子式: C12H18N6O2S2
• 平均质量: 342.44032
• 单一同位素质量: 342.09326585
• SMILES: n1c(onc1CCN(C(=O)CSc1sc(nn1)N)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C12H18N6O2S2/c1-7(2)10-14-8(17-20-10)4-5-18(3)9(19)6-21-12-16-15-11(13)22-12/h7H,4-6H2,1-3H3,(H2,13,15)
• InChIKey: JMCJYVBKACFHRH-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-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylacetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.45042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2150326
• LogD (pH = 7.4): 1.2150342
• Log P: 1.2150342
• 摩尔折射率: 88.7238 cm^3
• 极化性: 32.19478 Å^3
• 极化表面积: 111.03 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.08
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 7