2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 424312
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(CC(=O)N(Cc2nonc2C)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nonc1C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N5O3/c1-13-17(23-28-22-13)12-24(2)19(26)11-18-20(27)21-7-8-25(18)16-9-14-5-3-4-6-15(14)10-16/h3-6,16,18H,7-12H2,1-2H3,(H,21,27)
• InChIKey: HWSZLHNKWNUTQK-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.7450485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4275056
• LogD (pH = 7.4): -0.037487797
• Log P: 0.11967349
• 摩尔折射率: 104.3674 cm^3
• 极化性: 39.42733 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -0.98
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5