2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 339186
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(OC)cccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccccc1CNC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O3/c1-29-21-9-5-4-8-18(21)15-25-22(27)14-20-23(28)24-10-11-26(20)19-12-16-6-2-3-7-17(16)13-19/h2-9,19-20H,10-15H2,1H3,(H,24,28)(H,25,27)
• InChIKey: LYOMBVGRHSJAIQ-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-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.992666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26846817
• LogD (pH = 7.4): 1.737387
• Log P: 1.9366388
• 摩尔折射率: 111.494 cm^3
• 极化性: 43.182064 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -2.6
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5