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

• ChemBase编号: 513058
• 分子式: C14H13N3OS3
• 平均质量: 335.46752
• 单一同位素质量: 335.02207505
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(C(c1scnc1)C)C
• Canonical SMILES: CC(N(C(=O)c1csc(n1)c1cccs1)C)c1scnc1
• InChI: InChI=1S/C14H13N3OS3/c1-9(12-6-15-8-21-12)17(2)14(18)10-7-20-13(16-10)11-4-3-5-19-11/h3-9H,1-2H3
• InChIKey: KZCHHUCHRHHLSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0500135
• LogD (pH = 7.4): 3.050079
• Log P: 3.05008
• 摩尔折射率: 95.7816 cm^3
• 极化性: 32.85962 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.84
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4