5-acetyl-N-ethyl-2,4-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 747718
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-5-22(13-9-12-17-10-7-6-8-11-17)20(24)18-14(2)19(16(4)23)21-15(18)3/h6-12,21H,5,13H2,1-4H3/b12-9+
• InChIKey: FSRDFTKBQLFWCN-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-ethyl-2,4-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-ethyl-2,4-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-ethyl-2,4-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4632845
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2329502
• LogD (pH = 7.4): 3.232947
• Log P: 3.2329504
• 摩尔折射率: 99.8396 cm^3
• 极化性: 36.777496 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.29
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6