2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 642296
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C22H28N4O3S/c1-16-24-18(15-30-16)14-25(2)21(27)13-19-22(28)23-10-12-26(19)11-6-8-17-7-4-5-9-20(17)29-3/h4-9,15,19H,10-14H2,1-3H3,(H,23,28)/b8-6+
• InChIKey: OIBPKUWGDCALLS-SOFGYWHQSA-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-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.596515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79174423
• LogD (pH = 7.4): 1.235297
• Log P: 1.2452432
• 摩尔折射率: 118.1014 cm^3
• 极化性: 45.293514 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.71
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7