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

• ChemBase编号: 374753
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: N1(C(CC(=O)N(Cc2nnc(o2)C)C)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nnc(o1)C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-18-27-28-23(33-18)17-29(2)24(31)15-22-25(32)26-13-14-30(22)16-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-22H,13-17H2,1-2H3,(H,26,32)
• InChIKey: GHBNDJZYQJZDKA-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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.744131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9885543
• LogD (pH = 7.4): 0.59965986
• Log P: 0.89477825
• 摩尔折射率: 126.2076 cm^3
• 极化性: 47.94395 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: 1.38
• LOG S: -1.83
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 8