2-(2-methoxyethyl)-1-oxo-N-[2-(pyridin-4-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 226980
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)NCCc1ccncc1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2ccncc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-26-13-12-23-14-18(16-4-2-3-5-17(16)20(23)25)19(24)22-11-8-15-6-9-21-10-7-15/h2-7,9-10,14H,8,11-13H2,1H3,(H,22,24)
• InChIKey: OUNTZCFOZXEOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-1-oxo-N-[2-(pyridin-4-yl)ethyl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-1-oxo-N-[2-(pyridin-4-yl)ethyl]isoquinoline-4-carboxamide

登记号

• PubChem SID: 164282890
• PubChem CID: 71754122

理论计算性质

• Acid pKa: 15.00574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0878917
• LogD (pH = 7.4): 1.2024763
• Log P: 1.2042128
• 摩尔折射率: 99.3048 cm^3
• 极化性: 37.58522 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 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