2-[2-(butan-2-yl)phenoxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 461986
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: C(=O)(N(CC#C)CC=C)COc1c(C(CC)C)cccc1
• Canonical SMILES: C=CCN(C(=O)COc1ccccc1C(CC)C)CC#C
• InChI: InChI=1S/C18H23NO2/c1-5-12-19(13-6-2)18(20)14-21-17-11-9-8-10-16(17)15(4)7-3/h1,6,8-11,15H,2,7,12-14H2,3-4H3
• InChIKey: HHMKEFZYIZPNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: N-allyl-2-(2-sec-butylphenoxy)-N-prop-2-yn-1-ylacetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.432484
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.582878
• LogD (pH = 7.4): 3.582878
• Log P: 3.582878
• 摩尔折射率: 85.7561 cm^3
• 极化性: 32.9024 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.85
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 9