2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 764044
• 分子式: C21H28N4O5
• 平均质量: 416.47082
• 单一同位素质量: 416.20597002
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C21H28N4O5/c1-14-9-16(30-23-14)13-24(2)20(26)11-17-21(27)22-7-8-25(17)12-15-5-6-18(28-3)19(10-15)29-4/h5-6,9-10,17H,7-8,11-13H2,1-4H3,(H,22,27)
• InChIKey: WWIIRDBIDDCYDR-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-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.304502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44090998
• LogD (pH = 7.4): 0.019644778
• Log P: 0.030243529
• 摩尔折射率: 111.0301 cm^3
• 极化性: 42.547787 Å^3
• 极化表面积: 97.14 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: 1
• Log P: 0.91
• LOG S: -0.58
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6