N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 764939
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(onc1C)C)CNC(=O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C17H20N2O3/c1-11(2)10-21-16-8-6-5-7-14(16)17(20)18-9-15-12(3)19-22-13(15)4/h5-8H,1,9-10H2,2-4H3,(H,18,20)
• InChIKey: QKEXXXSNYPXVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 13.916296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2844093
• LogD (pH = 7.4): 2.2844512
• Log P: 2.284452
• 摩尔折射率: 85.7368 cm^3
• 极化性: 31.91072 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.55
• LOG S: -3.57
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6