1-(2,5-dichlorophenyl)-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: 190822
• 分子式: C20H19Cl2NO4
• 平均质量: 408.27516
• 单一同位素质量: 407.06911345
• SMILES: c12C(CC(=O)c3c(ccc(c3)Cl)Cl)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cc(Cl)ccc2Cl)C)cc2c1OCO2
• InChI: InChI=1S/C20H19Cl2NO4/c1-23-6-5-11-7-17-19(27-10-26-17)20(25-2)18(11)15(23)9-16(24)13-8-12(21)3-4-14(13)22/h3-4,7-8,15H,5-6,9-10H2,1-2H3
• InChIKey: DPAXTWIRFDWEOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246732
• PubChem CID: 4262696

理论计算性质

• Acid pKa: 14.739868
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4071052
• LogD (pH = 7.4): 4.132575
• Log P: 4.1571846
• 摩尔折射率: 104.0213 cm^3
• 极化性: 40.525536 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: Derivatives & analogs of Natural Compounds