4-(4-hydroxyphenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 438133
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: n1c(scc1CN(C(=O)c1ccc(c2ccc(cc2)O)cc1)C)C(C)C
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cc1)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C21H22N2O2S/c1-14(2)20-22-18(13-26-20)12-23(3)21(25)17-6-4-15(5-7-17)16-8-10-19(24)11-9-16/h4-11,13-14,24H,12H2,1-3H3
• InChIKey: WFHHTQUJGYOLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxyphenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 4-(4-hydroxyphenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylbenzamide
• 别名: 4'-hydroxy-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 9.834505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4456086
• LogD (pH = 7.4): 4.444631
• Log P: 4.446223
• 摩尔折射率: 104.9878 cm^3
• 极化性: 41.200615 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.85
• LOG S: -3.73
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5