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

• ChemBase编号: 713309
• 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)COc1c(c(ccc1)C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)COc1cccc(c1C)C)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-11-8-7-9-16(12(11)2)22-10-17(21)20(6)13(3)18-14(4)23-15(5)19-18/h7-9,13H,10H2,1-6H3
• InChIKey: JOBZZEFOVPFBTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.530523
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.759953
• LogD (pH = 7.4): 3.7631962
• Log P: 3.7632377
• 摩尔折射率: 93.5935 cm^3
• 极化性: 35.840946 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.23
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5