N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-(4-ethoxyphenyl)-N-methylacetamide

• ChemBase编号: 757032
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cc1ccc(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-6-22-16-9-7-15(8-10-16)11-17(21)20(5)12(2)18-13(3)23-14(4)19-18/h7-10,12H,6,11H2,1-5H3
• InChIKey: MYRWFOGVOWUBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-(4-ethoxyphenyl)-N-methylacetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-(4-ethoxyphenyl)-N-methylacetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(4-ethoxyphenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.249683
• LogD (pH = 7.4): 3.2529263
• Log P: 3.2529678
• 摩尔折射率: 93.4827 cm^3
• 极化性: 35.989265 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.11
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6