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

• ChemBase编号: 580890
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(CC(=O)N(Cc2nocc2)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)Cc1ccon1
• InChI: InChI=1S/C20H24N4O3/c1-23(13-16-6-9-27-22-16)19(25)12-18-20(26)21-7-8-24(18)17-10-14-4-2-3-5-15(14)11-17/h2-6,9,17-18H,7-8,10-13H2,1H3,(H,21,26)
• InChIKey: WGQXUOJFPIJCKC-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-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.754331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8318796
• LogD (pH = 7.4): 0.5908395
• Log P: 0.76400346
• 摩尔折射率: 100.8473 cm^3
• 极化性: 38.513042 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.29
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5