2-({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)acetamide

• ChemBase编号: 659845
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(c(ccc(c1)CNCC(=O)N)OCC=C)CC=C
• Canonical SMILES: C=CCc1cc(CNCC(=O)N)ccc1OCC=C
• InChI: InChI=1S/C15H20N2O2/c1-3-5-13-9-12(10-17-11-15(16)18)6-7-14(13)19-8-4-2/h3-4,6-7,9,17H,1-2,5,8,10-11H2,(H2,16,18)
• InChIKey: DNCHYFDSMGGIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)acetamide
• IUPAC传统名: 2-({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)acetamide
• 别名: 2-{[3-allyl-4-(allyloxy)benzyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 15.752872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.63148576
• LogD (pH = 7.4): 1.1027479
• Log P: 1.8747846
• 摩尔折射率: 77.126 cm^3
• 极化性: 29.82857 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.91
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 9