2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-9,10-dimethoxy-2H,3H,4H,6H,7H-pyrido[2,1-a]isoquinolin-4-one

• ChemBase编号: 212860
• 分子式: C26H29NO5
• 平均质量: 435.51216
• 单一同位素质量: 435.20457303
• SMILES: C12=CC(c3cc4c(cc3OCC)CC(O4)C)CC(=O)N1CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCOc1cc2CC(Oc2cc1C1CC(=O)N2C(=C1)c1cc(OC)c(cc1CC2)OC)C
• InChI: InChI=1S/C26H29NO5/c1-5-31-23-11-18-8-15(2)32-22(18)14-20(23)17-9-21-19-13-25(30-4)24(29-3)10-16(19)6-7-27(21)26(28)12-17/h9-11,13-15,17H,5-8,12H2,1-4H3
• InChIKey: UICXHDZYLYRUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-9,10-dimethoxy-2H,3H,4H,6H,7H-pyrido[2,1-a]isoquinolin-4-one
• IUPAC传统名: 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-9,10-dimethoxy-2H,3H,6H,7H-pyrido[2,1-a]isoquinolin-4-one

登记号

• PubChem SID: 164268770
• PubChem CID: 4966077

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.183917
• LogD (pH = 7.4): 3.183917
• Log P: 3.183917
• 摩尔折射率: 123.8148 cm^3
• 极化性: 47.176548 Å^3
• 极化表面积: 57.23 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: Rare Derivatives of Natural Compounds