2-(2-methoxyethyl)-N-(6-methoxypyridin-3-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 225499
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COCCn1cc(C(=O)Nc2ccc(nc2)OC)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N3O4/c1-25-10-9-22-12-16(14-5-3-4-6-15(14)19(22)24)18(23)21-13-7-8-17(26-2)20-11-13/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)
• InChIKey: GJHUCZAJWHTHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-(6-methoxypyridin-3-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-(6-methoxypyridin-3-yl)-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164281409
• PubChem CID: 56763691

理论计算性质

• Acid pKa: 12.775136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6452866
• LogD (pH = 7.4): 1.6454296
• Log P: 1.6454332
• 摩尔折射率: 98.2723 cm^3
• 极化性: 36.436005 Å^3
• 极化表面积: 80.76 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: Derivatives & analogs of Natural Compounds