N-[2-(1H-indol-3-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 219687
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O/c1-14-18(17-7-3-5-9-20(17)24-14)12-21(25)22-11-10-15-13-23-19-8-4-2-6-16(15)19/h2-9,13,23-24H,10-12H2,1H3,(H,22,25)
• InChIKey: YTGHXTSPLFTESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

登记号

• PubChem SID: 164275597
• PubChem CID: 16409578

理论计算性质

• Acid pKa: 15.690741
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 3.4379473
• LogD (pH = 7.4): 3.4379473
• Log P: 3.4379473
• 摩尔折射率: 100.7748 cm^3
• 极化性: 40.779865 Å^3
• 极化表面积: 60.68 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