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

• ChemBase编号: 753539
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(Cc1oncc1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C21H26N4O4/c1-24(15-17-9-10-23-29-17)20(26)14-18-21(27)22-11-13-25(18)12-5-7-16-6-3-4-8-19(16)28-2/h3-10,18H,11-15H2,1-2H3,(H,22,27)/b7-5+
• InChIKey: AJJKRGSRSMBALQ-FNORWQNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24907196
• LogD (pH = 7.4): 0.6577115
• Log P: 0.6664603
• 摩尔折射率: 110.294 cm^3
• 极化性: 41.748978 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.54
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7