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

• ChemBase编号: 449225
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nocc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCc1nocc1
• InChI: InChI=1S/C19H24N4O5/c1-26-16-5-3-4-13(18(16)27-2)12-23-8-7-20-19(25)15(23)10-17(24)21-11-14-6-9-28-22-14/h3-6,9,15H,7-8,10-12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: DKLZCGYPVMLSFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.126506
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5206413
• LogD (pH = 7.4): -0.17026614
• Log P: -0.16333194
• 摩尔折射率: 101.1422 cm^3
• 极化性: 38.961895 Å^3
• 极化表面积: 105.93 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: 7
• 质子供体: 2
• Log P: -1.29
• LOG S: -2.24
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 8