N-ethyl-N-[2-(3-methylphenoxy)ethyl]but-3-enamide

• ChemBase编号: 377307
• 分子式: C15H21NO2
• 平均质量: 247.33274
• 单一同位素质量: 247.15722892
• SMILES: C(=O)(N(CCOc1cc(ccc1)C)CC)CC=C
• Canonical SMILES: C=CCC(=O)N(CCOc1cccc(c1)C)CC
• InChI: InChI=1S/C15H21NO2/c1-4-7-15(17)16(5-2)10-11-18-14-9-6-8-13(3)12-14/h4,6,8-9,12H,1,5,7,10-11H2,2-3H3
• InChIKey: VWVLRSPADYNGEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]but-3-enamide
• IUPAC传统名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]but-3-enamide
• 别名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]but-3-enamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7724593
• LogD (pH = 7.4): 2.7724593
• Log P: 2.7724593
• 摩尔折射率: 73.8733 cm^3
• 极化性: 28.472372 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.87
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7