N-ethyl-3-methoxy-2,2-dimethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}propanamide

• ChemBase编号: 766888
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(C(COC)(C)C)N(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: COCC(C(=O)N(Cc1ccccc1OCC=C)CC)(C)C
• InChI: InChI=1S/C18H27NO3/c1-6-12-22-16-11-9-8-10-15(16)13-19(7-2)17(20)18(3,4)14-21-5/h6,8-11H,1,7,12-14H2,2-5H3
• InChIKey: FXWOAXXBTQHTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methoxy-2,2-dimethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}propanamide
• IUPAC传统名: N-ethyl-3-methoxy-2,2-dimethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}propanamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2338152
• LogD (pH = 7.4): 3.2338152
• Log P: 3.2338152
• 摩尔折射率: 89.4747 cm^3
• 极化性: 34.758205 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.27
• LOG S: -4.22
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9