N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 500562
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(nc(sc1)C)C(=O)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(NC(=O)c1csc(n1)C)COc1c(C)cccc1C
• InChI: InChI=1S/C16H20N2O2S/c1-10-6-5-7-11(2)15(10)20-8-12(3)17-16(19)14-9-21-13(4)18-14/h5-7,9,12H,8H2,1-4H3,(H,17,19)
• InChIKey: WYXIYOBGTSNFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.735179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3027344
• LogD (pH = 7.4): 3.3027375
• Log P: 3.3027375
• 摩尔折射率: 84.3636 cm^3
• 极化性: 32.048298 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.93
• LOG S: -3.92
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5