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

• ChemBase编号: 219692
• 分子式: C22H26N2O6
• 平均质量: 414.45164
• 单一同位素质量: 414.17908656
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)COc1ccc(cc1)OC)CCN(C2)C
• Canonical SMILES: COc1ccc(cc1)OCC(=O)NCc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C22H26N2O6/c1-24-9-8-16-17(21-22(30-13-29-21)20(27-3)18(16)11-24)10-23-19(25)12-28-15-6-4-14(26-2)5-7-15/h4-7H,8-13H2,1-3H3,(H,23,25)
• InChIKey: KUOLBZKWSSLNGT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275602
• PubChem CID: 16409584

理论计算性质

• Acid pKa: 13.536469
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1378999
• LogD (pH = 7.4): 1.5541668
• Log P: 1.7239406
• 摩尔折射率: 110.4829 cm^3
• 极化性: 42.944374 Å^3
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 7
• 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