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

• ChemBase编号: 330650
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)c1cccs1)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H16N4O2S2/c1-3-12-17-18-13(21-12)8-19(4-2)15(20)10-9-23-14(16-10)11-6-5-7-22-11/h5-7,9H,3-4,8H2,1-2H3
• InChIKey: WKFHBNRHZXUHSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0772874
• LogD (pH = 7.4): 2.0772874
• Log P: 2.0772874
• 摩尔折射率: 100.4391 cm^3
• 极化性: 33.827892 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.91
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6