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

• ChemBase编号: 119101
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=O)c1ccccc1)C)C=O)OC
• Canonical SMILES: O=Cc1c(CCN(C(=O)c2ccccc2)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C19H19NO5/c1-20(19(22)13-6-4-3-5-7-13)9-8-14-10-16-18(25-12-24-16)17(23-2)15(14)11-21/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: CGGJLGLRWRTHGW-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-methylbenzamide
• IUPAC传统名: N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide
• 别名: N-(2-(6-formyl-7-methoxybenzo[d][1,3]dioxol-5-yl)ethyl)-N-methylbenzamide

登记号

• PubChem SID: 162107389
• PubChem CID: 908449

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4624367
• LogD (pH = 7.4): 2.4624372
• Log P: 2.4624372
• 摩尔折射率: 93.1115 cm^3
• 极化性: 35.181824 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds