N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 757553
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1(nc(sc1)C)C(=O)NC(Cc1ccc(cc1)O)(C)C
• Canonical SMILES: Oc1ccc(cc1)CC(NC(=O)c1csc(n1)C)(C)C
• InChI: InChI=1S/C15H18N2O2S/c1-10-16-13(9-20-10)14(19)17-15(2,3)8-11-4-6-12(18)7-5-11/h4-7,9,18H,8H2,1-3H3,(H,17,19)
• InChIKey: PCYZIQCISZEICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-1,1-dimethylethyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.50413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.621945
• LogD (pH = 7.4): 2.6186068
• Log P: 2.6219907
• 摩尔折射率: 79.7157 cm^3
• 极化性: 30.288143 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 1.72
• LOG S: -2.21
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4