N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 226352
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cn(CC(C)C)c(=O)c3c1cccc3)c[nH]2
• InChI: InChI=1S/C25H27N3O3/c1-16(2)14-28-15-22(19-6-4-5-7-20(19)25(28)30)24(29)26-11-10-17-13-27-23-9-8-18(31-3)12-21(17)23/h4-9,12-13,15-16,27H,10-11,14H2,1-3H3,(H,26,29)
• InChIKey: QEEWFZKSCQOTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164282262
• PubChem CID: 71692294

理论计算性质

• Acid pKa: 15.3200245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6542284
• LogD (pH = 7.4): 3.6542544
• Log P: 3.6542547
• 摩尔折射率: 121.7121 cm^3
• 极化性: 47.357586 Å^3
• 极化表面积: 74.43 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