N'1-ethyl-N'1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase编号: 713805
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(C(=O)N(Cc2c(OCC=C)cccc2)CC)(CC1)C(=O)N
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C1(CC1)C(=O)N)CC
• InChI: InChI=1S/C17H22N2O3/c1-3-11-22-14-8-6-5-7-13(14)12-19(4-2)16(21)17(9-10-17)15(18)20/h3,5-8H,1,4,9-12H2,2H3,(H2,18,20)
• InChIKey: QJAWOONFMBGTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-ethyl-N'1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-ethyl-N'1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[2-(allyloxy)benzyl]-N~1~-ethylcyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.852854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7924839
• LogD (pH = 7.4): 1.7924839
• Log P: 1.7924839
• 摩尔折射率: 84.686 cm^3
• 极化性: 32.70752 Å^3
• 极化表面积: 72.63 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: 1
• Log P: 1.7
• LOG S: -2.86
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 8