N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 471361
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: C(=O)(N(CC#C)CC=C)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: C=CCN(C(=O)COc1ccc(cc1)C(=O)CC)CC#C
• InChI: InChI=1S/C17H19NO3/c1-4-11-18(12-5-2)17(20)13-21-15-9-7-14(8-10-15)16(19)6-3/h1,5,7-10H,2,6,11-13H2,3H3
• InChIKey: XQFHLJGIBZGXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-2-(4-propanoylphenoxy)acetamide
• 别名: N-allyl-2-(4-propionylphenoxy)-N-prop-2-yn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 16.293013
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1514835
• LogD (pH = 7.4): 2.1514835
• Log P: 2.1514835
• 摩尔折射率: 81.994 cm^3
• 极化性: 31.18036 Å^3
• 极化表面积: 46.61 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: 2.9
• LOG S: -3.75
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 9