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

• ChemBase编号: 225341
• 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)NCCn1c2c(cc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c1-24-14-19(17-5-3-4-6-18(17)22(24)27)21(26)23-10-12-25-11-9-15-13-16(28-2)7-8-20(15)25/h3-9,11,13-14H,10,12H2,1-2H3,(H,23,26)
• InChIKey: HOGMEDYANDUJKL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281251
• PubChem CID: 56763551

理论计算性质

• Acid pKa: 15.17858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4221907
• LogD (pH = 7.4): 2.4222138
• Log P: 2.422214
• 摩尔折射率: 107.586 cm^3
• 极化性: 41.82679 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5
• 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