2-(2H-1,3-benzodioxol-5-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 795475
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C(=O)(N(Cc1c(OCC=C)cccc1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C21H23NO4/c1-3-11-24-18-8-6-5-7-17(18)14-22(4-2)21(23)13-16-9-10-19-20(12-16)26-15-25-19/h3,5-10,12H,1,4,11,13-15H2,2H3
• InChIKey: CFFJMCVURHDJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[2-(allyloxy)benzyl]-2-(1,3-benzodioxol-5-yl)-N-ethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5294967
• LogD (pH = 7.4): 3.5294967
• Log P: 3.5294967
• 摩尔折射率: 99.7352 cm^3
• 极化性: 38.75377 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.72
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8