N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 383564
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C21H26N4O3S/c1-21(2,3)19(12-25-10-9-22-14-25)23-20(26)16-11-15(28-24-16)13-27-17-7-5-6-8-18(17)29-4/h5-11,14,19H,12-13H2,1-4H3,(H,23,26)
• InChIKey: ZECRATHLHKVHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.277246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.970529
• LogD (pH = 7.4): 3.434895
• Log P: 3.501976
• 摩尔折射率: 114.5683 cm^3
• 极化性: 43.62631 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.33
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8