6-(2,6-dimethoxybenzoyl)-5-methylidene-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

• ChemBase编号: 214250
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: N1(C(=O)c2c(OC)cccc2OC)C(=C)c2c(cc3c(c2)OCO3)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCc2c(C1=C)cc1c(c2)OCO1)OC
• InChI: InChI=1S/C20H19NO5/c1-12-14-10-18-17(25-11-26-18)9-13(14)7-8-21(12)20(22)19-15(23-2)5-4-6-16(19)24-3/h4-6,9-10H,1,7-8,11H2,2-3H3
• InChIKey: LYQWNJOMIMQMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dimethoxybenzoyl)-5-methylidene-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
• IUPAC传统名: 6-(2,6-dimethoxybenzoyl)-5-methylidene-2H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

登记号

• PubChem SID: 164270160
• PubChem CID: 4869724

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5636966
• LogD (pH = 7.4): 2.5636966
• Log P: 2.5636966
• 摩尔折射率: 96.308 cm^3
• 极化性: 36.736084 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3
• 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