2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 549670
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ncs1)c1ccccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C24H26N4O3S/c1-31-19-9-5-6-17(12-19)15-28-11-10-25-24(30)20(28)13-22(29)26-14-21-23(27-16-32-21)18-7-3-2-4-8-18/h2-9,12,16,20H,10-11,13-15H2,1H3,(H,25,30)(H,26,29)
• InChIKey: CMLSKCSWKORNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.741961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6809809
• LogD (pH = 7.4): 2.3516967
• Log P: 2.37263
• 摩尔折射率: 123.5159 cm^3
• 极化性: 49.103703 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.81
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7