3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}benzamide

• ChemBase编号: 554043
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c(snn1)CNC(=O)c1cc(C#CC(O)(C)C)ccc1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C18H21N3O2S/c1-12(2)16-15(24-21-20-16)11-19-17(22)14-7-5-6-13(10-14)8-9-18(3,4)23/h5-7,10,12,23H,11H2,1-4H3,(H,19,22)
• InChIKey: LSMOUVCMOWNNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.6349125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2717497
• LogD (pH = 7.4): 3.2717502
• Log P: 3.2717505
• 摩尔折射率: 94.0255 cm^3
• 极化性: 35.704163 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.91
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6