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

• ChemBase编号: 707409
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C22H30N4O4/c1-14-10-18(30-24-14)13-25(4)21(27)11-19-22(28)23-8-9-26(19)12-17-6-7-20(29-5)16(3)15(17)2/h6-7,10,19H,8-9,11-13H2,1-5H3,(H,23,28)
• InChIKey: WWDXKNUXPQPSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.541294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19045784
• LogD (pH = 7.4): 1.1651589
• Log P: 1.2147576
• 摩尔折射率: 114.6493 cm^3
• 极化性: 43.526875 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: 2.07
• LOG S: -0.72
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6