N-[2-(1H-indol-3-yl)ethyl]-2-(4-methyl-1H-indol-1-yl)acetamide

• ChemBase编号: 223756
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: n1(c2c(cc1)c(ccc2)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1ccc2c1cccc2C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O/c1-15-5-4-8-20-17(15)10-12-24(20)14-21(25)22-11-9-16-13-23-19-7-3-2-6-18(16)19/h2-8,10,12-13,23H,9,11,14H2,1H3,(H,22,25)
• InChIKey: LGPQFXSKCHRKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-(4-methyl-1H-indol-1-yl)acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylindol-1-yl)acetamide

登记号

• PubChem SID: 164279666
• PubChem CID: 49652465

理论计算性质

• Acid pKa: 15.696697
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.8157184
• LogD (pH = 7.4): 3.8157184
• Log P: 3.8157184
• 摩尔折射率: 100.34 cm^3
• 极化性: 40.782703 Å^3
• 极化表面积: 49.82 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