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

• ChemBase编号: 119044
• 分子式: C19H18FNO5
• 平均质量: 359.3483232
• 单一同位素质量: 359.1169009
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=O)c1ccc(cc1)F)C)C=O)OC
• Canonical SMILES: O=Cc1c(CCN(C(=O)c2ccc(cc2)F)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C19H18FNO5/c1-21(19(23)12-3-5-14(20)6-4-12)8-7-13-9-16-18(26-11-25-16)17(24-2)15(13)10-22/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: DLJSYZUXSVIVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 4-fluoro-N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide
• 别名: 4-fluoro-N-(2-(6-formyl-7-methoxybenzo[d][1,3]dioxol-5-yl)ethyl)-N-methylbenzamide

登记号

• PubChem SID: 162107382
• PubChem CID: 1738130

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6051385
• LogD (pH = 7.4): 2.605139
• Log P: 2.605139
• 摩尔折射率: 93.3279 cm^3
• 极化性: 34.907936 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true