N-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 226152
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cn(CC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c1-16(2)14-25-15-21(19-6-4-5-7-20(19)23(25)27)22(26)24-13-12-17-8-10-18(28-3)11-9-17/h4-11,15-16H,12-14H2,1-3H3,(H,24,26)
• InChIKey: HNLSPAFXOUSKIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282062
• PubChem CID: 71692124

理论计算性质

• Acid pKa: 15.278022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5554664
• LogD (pH = 7.4): 3.5554924
• Log P: 3.5554926
• 摩尔折射率: 110.6256 cm^3
• 极化性: 42.147476 Å^3
• 极化表面积: 58.64 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