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

• ChemBase编号: 225767
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cn(C)c(=O)c3c1cccc3)c[nH]2
• InChI: InChI=1S/C22H21N3O3/c1-25-13-19(16-5-3-4-6-17(16)22(25)27)21(26)23-10-9-14-12-24-20-8-7-15(28-2)11-18(14)20/h3-8,11-13,24H,9-10H2,1-2H3,(H,23,26)
• InChIKey: RYAMHGHJNGWYSK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281677
• PubChem CID: 71753540

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.197036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4099252
• LogD (pH = 7.4): 2.4099512
• Log P: 2.4099514
• 摩尔折射率: 107.9679 cm^3
• 极化性: 41.82584 Å^3
• 极化表面积: 74.43 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds