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

• ChemBase编号: 858275
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(nonc1C)CN(C(=O)CC1N(CC(c2ccccc2)c2ccccc2)CCNC1=O)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C25H29N5O3/c1-18-22(28-33-27-18)17-29(2)24(31)15-23-25(32)26-13-14-30(23)16-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21,23H,13-17H2,1-2H3,(H,26,32)
• InChIKey: RWFHORJSZXTMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-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: 13.868195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36954084
• LogD (pH = 7.4): 1.2211276
• Log P: 1.5187947
• 摩尔折射率: 125.9542 cm^3
• 极化性: 47.94777 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -1.55
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 8