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

• ChemBase编号: 670972
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nocc1)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H26N4O4/c1-27(17-19-10-13-31-26-19)23(29)15-22-24(30)25-11-12-28(22)16-18-6-5-9-21(14-18)32-20-7-3-2-4-8-20/h2-10,13-14,22H,11-12,15-17H2,1H3,(H,25,30)
• InChIKey: QXNIIQJGNNXIHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.346139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.223885
• LogD (pH = 7.4): 1.8572702
• Log P: 1.8759738
• 摩尔折射率: 119.3533 cm^3
• 极化性: 46.026264 Å^3
• 极化表面积: 87.91 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: 3.08
• LOG S: -2.34
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8