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

• ChemBase编号: 554160
• 分子式: C14H14N4O2S2
• 平均质量: 334.41656
• 单一同位素质量: 334.05581771
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1nc(no1)C)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)c1cccs1)Cc1onc(n1)C
• InChI: InChI=1S/C14H14N4O2S2/c1-3-18(7-12-15-9(2)17-20-12)14(19)10-8-22-13(16-10)11-5-4-6-21-11/h4-6,8H,3,7H2,1-2H3
• InChIKey: FJHZTHGKQFCCPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.458756
• 摩尔折射率: 95.6864 cm^3
• 极化性: 32.0012 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4587557
• LogD (pH = 7.4): 2.458756

Provided by Chembridge

• Log P: 1.89
• LOG S: -3.25
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0