N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 496363
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(onc(c1)CC)C(NC(=O)c1ccc(OCC(=C)C)cc1)C
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1ccc(cc1)OCC(=C)C)C
• InChI: InChI=1S/C18H22N2O3/c1-5-15-10-17(23-20-15)13(4)19-18(21)14-6-8-16(9-7-14)22-11-12(2)3/h6-10,13H,2,5,11H2,1,3-4H3,(H,19,21)
• InChIKey: FRBHCESFIKKHPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.81473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1219995
• LogD (pH = 7.4): 3.1220026
• Log P: 3.1220026
• 摩尔折射率: 89.5103 cm^3
• 极化性: 33.822803 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.29
• LOG S: -4.3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7