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

• ChemBase编号: 547817
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1=C(CC(O1)CNC(=O)c1ccc(OCC(=C)C)cc1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C17H22N2O3/c1-4-14-9-16(22-19-14)10-18-17(20)13-5-7-15(8-6-13)21-11-12(2)3/h5-8,16H,2,4,9-11H2,1,3H3,(H,18,20)
• InChIKey: CBHNTDHVFGHRLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0248785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.880546
• LogD (pH = 7.4): 2.8852813
• Log P: 2.8853421
• 摩尔折射率: 84.9082 cm^3
• 极化性: 32.702568 Å^3
• 极化表面积: 59.92 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: 3.03
• LOG S: -4.0
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 7