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

• ChemBase编号: 3284
• 分子式: C18H17NO4
• 平均质量: 311.33188
• 单一同位素质量: 311.11575803
• SMILES: C1=C(C(=O)c2c(C1=O)n(c(c2COc1ccccc1)C)C)OC
• Canonical SMILES: COC1=CC(=O)c2c(C1=O)c(COc1ccccc1)c(n2C)C
• InChI: InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3
• InChIKey: JRPJCFILHCLEJI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160966726; 46505527
• PubChem CID: 4469805

理论计算性质

JChem

• Acid pKa: 12.612915
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.078412
• LogD (pH = 7.4): 2.0784094
• Log P: 2.078412
• 摩尔折射率: 88.6603 cm^3
• 极化性: 32.718746 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.75
• LOG S: -3.68
• 溶解度: 6.46e-02 g/l

详细说明

DrugBank - DB03626

Drug information: experimental