N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

• ChemBase编号: 118959
• 分子式: C14H17NO5
• 平均质量: 279.28848
• 单一同位素质量: 279.11067265
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=O)C)C)C=O)OC
• Canonical SMILES: O=Cc1c(CCN(C(=O)C)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C14H17NO5/c1-9(17)15(2)5-4-10-6-12-14(20-8-19-12)13(18-3)11(10)7-16/h6-7H,4-5,8H2,1-3H3
• InChIKey: HBRKJFNFFURQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide
• IUPAC传统名: N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide
• 别名: N-(2-(6-formyl-7-methoxybenzo[d][1,3]dioxol-5-yl)ethyl)-N-methylacetamide

登记号

• PubChem SID: 162107761
• PubChem CID: 907423

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6082624
• LogD (pH = 7.4): 0.60826266
• Log P: 0.60826266
• 摩尔折射率: 72.441 cm^3
• 极化性: 27.690594 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds