2-[(2-methylprop-2-en-1-yl)oxy]-N-(2-propoxyethyl)benzamide

• ChemBase编号: 616040
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: c1(C(=O)NCCOCCC)c(OCC(=C)C)cccc1
• Canonical SMILES: CCCOCCNC(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C16H23NO3/c1-4-10-19-11-9-17-16(18)14-7-5-6-8-15(14)20-12-13(2)3/h5-8H,2,4,9-12H2,1,3H3,(H,17,18)
• InChIKey: OKSHYKCHOAARIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-(2-propoxyethyl)benzamide
• IUPAC传统名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-(2-propoxyethyl)benzamide
• 别名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-(2-propoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.10409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6968567
• LogD (pH = 7.4): 2.6968567
• Log P: 2.6968567
• 摩尔折射率: 80.2571 cm^3
• 极化性: 30.860308 Å^3
• 极化表面积: 47.56 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: 1
• Log P: 3.29
• LOG S: -4.03
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 9