2-(4-chlorophenoxy)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}acetamide

• ChemBase编号: 222053
• 分子式: C20H21ClN2O5
• 平均质量: 404.84414
• 单一同位素质量: 404.11389946
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)COc1ccc(Cl)cc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN2O5/c1-23-8-7-14-15(9-23)18(25-2)20-19(27-11-28-20)17(14)22-16(24)10-26-13-5-3-12(21)4-6-13/h3-6H,7-11H2,1-2H3,(H,22,24)
• InChIKey: KQIAQUSULCOHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}acetamide
• IUPAC传统名: 2-(4-chlorophenoxy)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}acetamide

登记号

• PubChem SID: 164277963
• PubChem CID: 39377601

理论计算性质

• Acid pKa: 11.570306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5466568
• LogD (pH = 7.4): 2.698364
• Log P: 2.7787519
• 摩尔折射率: 105.7703 cm^3
• 极化性: 40.465294 Å^3
• 极化表面积: 69.26 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