N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-methoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 225504
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(cn(c(=O)c2c1cccc2)c1ccc(cc1)OC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)n1cc(C(=O)NCCc2c[nH]cn2)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H20N4O3/c1-29-17-8-6-16(7-9-17)26-13-20(18-4-2-3-5-19(18)22(26)28)21(27)24-11-10-15-12-23-14-25-15/h2-9,12-14H,10-11H2,1H3,(H,23,25)(H,24,27)
• InChIKey: YADFBSGRKZGZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-methoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164281414
• PubChem CID: 56763695

理论计算性质

• 极化性: 41.37136 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.091824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0913919
• LogD (pH = 7.4): 1.8284748
• Log P: 1.8805014
• 摩尔折射率: 109.036 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds