N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 858276
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(Cc1nccs1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nccs1)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H26N4O3S/c1-27(17-22-25-11-13-32-22)23(29)15-21-24(30)26-10-12-28(21)16-18-6-5-9-20(14-18)31-19-7-3-2-4-8-19/h2-9,11,13-14,21H,10,12,15-17H2,1H3,(H,26,30)
• InChIKey: JDOSYGUDAWBMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-methyl-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.42376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5120413
• LogD (pH = 7.4): 2.143341
• Log P: 2.1619158
• 摩尔折射率: 122.9689 cm^3
• 极化性: 47.818005 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 3.45
• LOG S: -2.7
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8