1-(1,2-dihydroacenaphthylen-5-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase编号: 187649
• 分子式: C26H25NO4
• 平均质量: 415.481
• 单一同位素质量: 415.17835829
• SMILES: c12C(CC(=O)c3c4c5c(cc3)CCc5ccc4)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc3c4c2cccc4CC3)C)cc2c1OCO2
• InChI: InChI=1S/C26H25NO4/c1-27-11-10-17-12-22-25(31-14-30-22)26(29-2)24(17)20(27)13-21(28)18-9-8-16-7-6-15-4-3-5-19(18)23(15)16/h3-5,8-9,12,20H,6-7,10-11,13-14H2,1-2H3
• InChIKey: NOEKIANUHKEWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-dihydroacenaphthylen-5-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC传统名: 1-(1,2-dihydroacenaphthylen-5-yl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

登记号

• PubChem SID: 164243559
• PubChem CID: 3729119

理论计算性质

• Acid pKa: 15.30668
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.939206
• LogD (pH = 7.4): 4.339687
• Log P: 4.501689
• 摩尔折射率: 119.1421 cm^3
• 极化性: 47.034824 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 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