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

• ChemBase编号: 190649
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: N1(C2c3c(c4c(cc3CCN2C)OCO4)OC)C(=O)C(=O)c2c1ccc(c2)C
• Canonical SMILES: COc1c2c(CCN(C2N2C(=O)C(=O)c3c2ccc(c3)C)C)cc2c1OCO2
• InChI: InChI=1S/C21H20N2O5/c1-11-4-5-14-13(8-11)17(24)21(25)23(14)20-16-12(6-7-22(20)2)9-15-18(19(16)26-3)28-10-27-15/h4-5,8-9,20H,6-7,10H2,1-3H3
• InChIKey: FKCVFMYETSPMHH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246559
• PubChem CID: 3707580

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.864937
• LogD (pH = 7.4): 2.9029703
• Log P: 2.9034774
• 摩尔折射率: 101.5411 cm^3
• 极化性: 38.977627 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 2
• 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