2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide

• ChemBase编号: 513141
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(Cc1oncc1)C
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C19H24N4O4/c1-22(13-16-6-7-21-27-16)18(24)11-17-19(25)20-8-9-23(17)12-14-4-3-5-15(10-14)26-2/h3-7,10,17H,8-9,11-13H2,1-2H3,(H,20,25)
• InChIKey: OCKFJSVCKCTYAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.558384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6431148
• LogD (pH = 7.4): 0.03512702
• Log P: 0.056544624
• 摩尔折射率: 99.9754 cm^3
• 极化性: 38.24932 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 0.91
• LOG S: 0.02
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6