5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)-4,7-dihydro-1H-indole-4,7-dione

• ChemBase编号: 2139
• 分子式: C18H16N2O6
• 平均质量: 356.32944
• 单一同位素质量: 356.10083624
• SMILES: C1=C(C(=O)c2c(C1=O)n(c(c2COc1ccc(cc1)[N+](=O)[O-])C)C)OC
• Canonical SMILES: COC1=CC(=O)c2c(C1=O)c(COc1ccc(cc1)[N+](=O)[O-])c(n2C)C
• InChI: InChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
• InChIKey: IBLWSLZYYZHSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)-4,7-dihydro-1H-indole-4,7-dione
• IUPAC传统名: 5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)indole-4,7-dione
• 别名: 5-Methoxy-1,2-Dimethyl-3-(4-Nitrophenoxymethyl)Indole-4,7-Dione

登记号

• PubChem SID: 46505516; 160965593
• PubChem CID: 4470790

理论计算性质

JChem

• Acid pKa: 12.612915
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0183964
• LogD (pH = 7.4): 2.0183938
• Log P: 2.0183964
• 摩尔折射率: 95.985 cm^3
• 极化性: 34.660526 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.74
• LOG S: -4.12
• 溶解度: 2.73e-02 g/l

详细说明

DrugBank - DB02400

Drug information: experimental