N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 855398
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(N(Cc1onc(c1)CC)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C18H22N2O3/c1-5-15-10-17(23-19-15)11-20(4)18(21)14-7-6-8-16(9-14)22-12-13(2)3/h6-10H,2,5,11-12H2,1,3-4H3
• InChIKey: REFWUPIMJRNOLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9291005
• LogD (pH = 7.4): 2.9291036
• Log P: 2.9291036
• 摩尔折射率: 89.9882 cm^3
• 极化性: 33.82351 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.03
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7