N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 463917
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: c1(c(nc(s1)C)C)C(=O)NCCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCNC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C12H16N4O2S/c1-4-9-15-10(18-16-9)5-6-13-12(17)11-7(2)14-8(3)19-11/h4-6H2,1-3H3,(H,13,17)
• InChIKey: YWCVMOWDAPHLKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.946077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2172812
• LogD (pH = 7.4): 1.2173749
• Log P: 1.2173762
• 摩尔折射率: 72.5642 cm^3
• 极化性: 26.595392 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.9
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4