2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 351214
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(CC(=O)N(CC=C)CC=C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)CC=C
• InChI: InChI=1S/C21H27N3O2/c1-3-10-23(11-4-2)20(25)15-19-21(26)22-9-12-24(19)18-13-16-7-5-6-8-17(16)14-18/h3-8,18-19H,1-2,9-15H2,(H,22,26)
• InChIKey: OZLKOQYTKUOCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.457408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37473866
• LogD (pH = 7.4): 1.8517355
• Log P: 2.0560126
• 摩尔折射率: 103.6403 cm^3
• 极化性: 39.799484 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -1.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7