N-ethyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 860523
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)C(=O)c1cccn1C)CC
• InChI: InChI=1S/C19H22N2O3/c1-4-12-24-16-9-6-8-15(13-16)14-21(5-2)19(23)18(22)17-10-7-11-20(17)3/h4,6-11,13H,1,5,12,14H2,2-3H3
• InChIKey: ACOKQYWXHKJKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[3-(allyloxy)benzyl]-N-ethyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0093179
• LogD (pH = 7.4): 3.0093179
• Log P: 3.0093179
• 摩尔折射率: 94.3914 cm^3
• 极化性: 35.814953 Å^3
• 极化表面积: 51.54 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: 2.48
• LOG S: -3.7
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 8