1,3-diethyl 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propanedioate

• ChemBase编号: 214996
• 分子式: C19H25NO7
• 平均质量: 379.4043
• 单一同位素质量: 379.16310215
• SMILES: c12C(C(C(=O)OCC)C(=O)OCC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: CCOC(=O)C(C1N(C)CCc2c1c(OC)c1c(c2)OCO1)C(=O)OCC
• InChI: InChI=1S/C19H25NO7/c1-5-24-18(21)14(19(22)25-6-2)15-13-11(7-8-20(15)3)9-12-16(17(13)23-4)27-10-26-12/h9,14-15H,5-8,10H2,1-4H3
• InChIKey: HBKBZHSYRLAIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propanedioate
• IUPAC传统名: 1,3-diethyl 2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propanedioate

登记号

• PubChem SID: 164270906
• PubChem CID: 16405652

理论计算性质

• Acid pKa: 16.472746
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.65035355
• LogD (pH = 7.4): 1.8446268
• Log P: 1.9349393
• 摩尔折射率: 95.9217 cm^3
• 极化性: 37.904392 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 8
• 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