N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 732031
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1c(OCC=C)cccc1)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: C=CCOc1ccccc1C(=O)N(Cc1cnn(c1)CC)CC
• InChI: InChI=1S/C18H23N3O2/c1-4-11-23-17-10-8-7-9-16(17)18(22)20(5-2)13-15-12-19-21(6-3)14-15/h4,7-10,12,14H,1,5-6,11,13H2,2-3H3
• InChIKey: ULHPIJBOWIJVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-2-(prop-2-en-1-yloxy)benzamide
• 别名: 2-(allyloxy)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7106907
• LogD (pH = 7.4): 2.710765
• Log P: 2.7107658
• 摩尔折射率: 103.5689 cm^3
• 极化性: 34.64485 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8