(3E)-N-(5-methyl-2-pentanamidophenyl)pent-3-enamide

• ChemBase编号: 486764
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(NC(=O)C/C=C/C)c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)C/C=C/C)C
• InChI: InChI=1S/C17H24N2O2/c1-4-6-8-16(20)18-14-11-10-13(3)12-15(14)19-17(21)9-7-5-2/h5,7,10-12H,4,6,8-9H2,1-3H3,(H,18,20)(H,19,21)/b7-5+
• InChIKey: NOQDJJLSYYHMHD-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-(5-methyl-2-pentanamidophenyl)pent-3-enamide
• IUPAC传统名: (3E)-N-(5-methyl-2-pentanamidophenyl)pent-3-enamide
• 别名: (3E)-N-[5-methyl-2-(pentanoylamino)phenyl]pent-3-enamide

理论计算性质

JChem

• Acid pKa: 12.64332
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7795126
• LogD (pH = 7.4): 3.7795103
• Log P: 3.7795126
• 摩尔折射率: 89.5996 cm^3
• 极化性: 32.65917 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.17
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7