N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 222166
• 分子式: C24H25N3O7
• 平均质量: 467.4712
• 单一同位素质量: 467.16925016
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)Nc1c3c(c(c4c1CCN(C4)C)OC)OCO3)c2)CCOC
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)ccc(c2)C(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C24H25N3O7/c1-26-7-6-14-17(11-26)19(32-3)21-20(33-12-34-21)18(14)25-22(28)13-4-5-15-16(10-13)24(30)27(23(15)29)8-9-31-2/h4-5,10H,6-9,11-12H2,1-3H3,(H,25,28)
• InChIKey: WJGKVGHLGJEQIK-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}-2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxamide

登记号

• PubChem SID: 164278076
• PubChem CID: 39377730

理论计算性质

• Acid pKa: 10.060757
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.17703089
• LogD (pH = 7.4): 1.3274301
• Log P: 1.4088559
• 摩尔折射率: 124.8709 cm^3
• 极化性: 46.129444 Å^3
• 极化表面积: 106.64 Å^2
• 可自由旋转的化学键: 6
• 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