2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

• ChemBase编号: 395688
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)OCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCN1CCOC1=O
• InChI: InChI=1S/C20H26N4O4/c25-18(21-5-7-23-9-10-28-20(23)27)13-17-19(26)22-6-8-24(17)16-11-14-3-1-2-4-15(14)12-16/h1-4,16-17H,5-13H2,(H,21,25)(H,22,26)
• InChIKey: VHRZYXLFYMMMMN-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-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.02611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6168083
• LogD (pH = 7.4): -0.14064065
• Log P: 0.06314202
• 摩尔折射率: 102.3631 cm^3
• 极化性: 39.662956 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.45
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6