ethyl 2-[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]acetate

• ChemBase编号: 717778
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: c1(CN(CC(=O)OCC)CC)c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN(CC(=O)OCC)CC
• InChI: InChI=1S/C16H23NO3/c1-4-11-20-15-10-8-7-9-14(15)12-17(5-2)13-16(18)19-6-3/h4,7-10H,1,5-6,11-13H2,2-3H3
• InChIKey: BIVYAHFOTVAHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]acetate
• IUPAC传统名: ethyl 2-[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]acetate
• 别名: ethyl [[2-(allyloxy)benzyl](ethyl)amino]acetate

理论计算性质

JChem

• 极化性: 31.466137 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2513824
• LogD (pH = 7.4): 2.8109071
• Log P: 2.8257143
• 摩尔折射率: 80.5775 cm^3

Provided by Chembridge

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.45