2-(3-acetyl-1H-indol-1-yl)-1-(2,5-dihydro-1H-pyrrol-1-yl)butan-1-one

• ChemBase编号: 318847
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N1CC=CC1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)N1CC=CC1
• InChI: InChI=1S/C18H20N2O2/c1-3-16(18(22)19-10-6-7-11-19)20-12-15(13(2)21)14-8-4-5-9-17(14)20/h4-9,12,16H,3,10-11H2,1-2H3
• InChIKey: QAZFMMIJEAUSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-1-(2,5-dihydro-1H-pyrrol-1-yl)butan-1-one
• IUPAC传统名: 2-(3-acetylindol-1-yl)-1-(2,5-dihydropyrrol-1-yl)butan-1-one
• 别名: 1-{1-[1-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)propyl]-1H-indol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.712282
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4187016
• LogD (pH = 7.4): 2.4187016
• Log P: 2.4187016
• 摩尔折射率: 87.5117 cm^3
• 极化性: 34.258892 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.47
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4