2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 852556
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nocc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1nocc1
• InChI: InChI=1S/C18H22N4O4/c1-25-15-4-2-3-13(9-15)12-22-7-6-19-18(24)16(22)10-17(23)20-11-14-5-8-26-21-14/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,19,24)(H,20,23)
• InChIKey: YKFTWELBANLMLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68428755
• LogD (pH = 7.4): -0.025843177
• Log P: -0.005660674
• 摩尔折射率: 94.679 cm^3
• 极化性: 36.416317 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.17
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7