2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1H-indol-1-yl)ethyl]acetamide

• ChemBase编号: 762868
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1ccc2c1cccc2)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H24N4O3/c26-20(22-7-10-24-9-5-17-3-1-2-4-18(17)24)13-19-21(27)23-8-11-25(19)14-16-6-12-28-15-16/h1-6,9,12,15,19H,7-8,10-11,13-14H2,(H,22,26)(H,23,27)
• InChIKey: REWHTWVXXXOYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(indol-1-yl)ethyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[2-(1H-indol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.787594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6739214
• LogD (pH = 7.4): 1.2312179
• Log P: 1.2459246
• 摩尔折射率: 105.269 cm^3
• 极化性: 41.77068 Å^3
• 极化表面积: 79.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -1.97
• 极化表面积: 79.51 Å^2
• 可自由旋转的化学键: 7