2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 669909
• 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)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCc1nocc1
• InChI: InChI=1S/C19H24N4O5/c1-26-16-4-3-13(9-17(16)27-2)12-23-7-6-20-19(25)15(23)10-18(24)21-11-14-5-8-28-22-14/h3-5,8-9,15H,6-7,10-12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: VNFFOMAIZOEOHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.010524
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.60451174
• LogD (pH = 7.4): -0.17287548
• Log P: -0.16333194
• 摩尔折射率: 101.1422 cm^3
• 极化性: 38.96167 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