4-(1-methyl-1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]butanamide

• ChemBase编号: 226221
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)NCc1n(ccc1)C)C
• Canonical SMILES: O=C(NCc1cccn1C)CCCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H23N3O/c1-21-12-6-8-16(21)13-20-19(23)11-5-7-15-14-22(2)18-10-4-3-9-17(15)18/h3-4,6,8-10,12,14H,5,7,11,13H2,1-2H3,(H,20,23)
• InChIKey: AVQKSJPJTVTJPG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282131
• PubChem CID: 71692185

理论计算性质

• Acid pKa: 15.993762
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1873372
• LogD (pH = 7.4): 3.1873374
• Log P: 3.1873374
• 摩尔折射率: 93.4153 cm^3
• 极化性: 36.805683 Å^3
• 极化表面积: 38.96 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