N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 226170
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CC1NC(=O)c3c1cccc3)c[nH]2
• InChI: InChI=1S/C21H21N3O3/c1-27-14-6-7-18-17(10-14)13(12-23-18)8-9-22-20(25)11-19-15-4-2-3-5-16(15)21(26)24-19/h2-7,10,12,19,23H,8-9,11H2,1H3,(H,22,25)(H,24,26)
• InChIKey: ZAECCACGGXAPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide

登记号

• PubChem SID: 164282080
• PubChem CID: 71692138

理论计算性质

• Acid pKa: 14.22829
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9445109
• LogD (pH = 7.4): 1.944511
• Log P: 1.944511
• 摩尔折射率: 102.6781 cm^3
• 极化性: 40.152378 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6
• 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