2-(dimethyl-1,3-thiazol-5-yl)-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)acetamide

• ChemBase编号: 790132
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c1(CC(=O)N(Cc2ccc(cc2)CC)CCOC)sc(nc1C)C
• Canonical SMILES: COCCN(C(=O)Cc1sc(nc1C)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C19H26N2O2S/c1-5-16-6-8-17(9-7-16)13-21(10-11-23-4)19(22)12-18-14(2)20-15(3)24-18/h6-9H,5,10-13H2,1-4H3
• InChIKey: DFHGLRMVECZVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-ethylbenzyl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9306784
• LogD (pH = 7.4): 2.9325347
• Log P: 2.9325583
• 摩尔折射率: 98.3042 cm^3
• 极化性: 37.765842 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.55
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8