2-(2-methoxyethyl)-N-(1-methyl-1H-indol-4-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 225304
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: COCCn1cc(C(=O)Nc2cccc3c2ccn3C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-24-11-10-17-19(8-5-9-20(17)24)23-21(26)18-14-25(12-13-28-2)22(27)16-7-4-3-6-15(16)18/h3-11,14H,12-13H2,1-2H3,(H,23,26)
• InChIKey: XRCVBMQKCXPQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-(1-methyl-1H-indol-4-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-(1-methylindol-4-yl)-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164281214
• PubChem CID: 56763518

理论计算性质

• Acid pKa: 12.9063015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7487574
• LogD (pH = 7.4): 2.7487562
• Log P: 2.7487574
• 摩尔折射率: 109.6357 cm^3
• 极化性: 41.75269 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5
• 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