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

• ChemBase编号: 227214
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCc1n(ccc1)C
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NCc1cccn1C
• InChI: InChI=1S/C17H19N3O/c1-19-9-5-6-14(19)11-18-17(21)10-13-12-20(2)16-8-4-3-7-15(13)16/h3-9,12H,10-11H2,1-2H3,(H,18,21)
• InChIKey: FFAWJNOAEBGUJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283124
• PubChem CID: 71754346

理论计算性质

• Acid pKa: 15.84756
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2982001
• LogD (pH = 7.4): 2.2982001
• Log P: 2.2982001
• 摩尔折射率: 84.2133 cm^3
• 极化性: 33.112324 Å^3
• 极化表面积: 38.96 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