N-[(dimethyl-1,3-oxazol-4-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 443550
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: n1c(c(oc1C)C)CNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: Cc1oc(c(n1)CNC(=O)c1cccc(c1)C#CC(O)(C)C)C
• InChI: InChI=1S/C18H20N2O3/c1-12-16(20-13(2)23-12)11-19-17(21)15-7-5-6-14(10-15)8-9-18(3,4)22/h5-7,10,22H,11H2,1-4H3,(H,19,21)
• InChIKey: GJIWTPQLLBAGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-oxazol-4-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[(dimethyl-1,3-oxazol-4-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.64542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5216355
• LogD (pH = 7.4): 1.5216699
• Log P: 1.5216706
• 摩尔折射率: 85.9281 cm^3
• 极化性: 32.83436 Å^3
• 极化表面积: 75.36 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: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.92
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5