2-(3-acetyl-1H-indol-1-yl)-N-(1-methyl-1H-indol-4-yl)acetamide

• ChemBase编号: 225602
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C21H19N3O2/c1-14(25)17-12-24(20-8-4-3-6-15(17)20)13-21(26)22-18-7-5-9-19-16(18)10-11-23(19)2/h3-12H,13H2,1-2H3,(H,22,26)
• InChIKey: BRWFBQBTKOQFEZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281512
• PubChem CID: 71753386

理论计算性质

• Acid pKa: 12.54674
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0880547
• LogD (pH = 7.4): 3.0880518
• Log P: 3.0880547
• 摩尔折射率: 102.7891 cm^3
• 极化性: 40.76986 Å^3
• 极化表面积: 56.03 Å^2
• 可自由旋转的化学键: 4
• 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