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

• ChemBase编号: 820297
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCc1cc2c(N(CC2)C)cc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C26H32N4O3/c1-29-14-11-21-16-19(9-10-22(21)29)18-28-25(31)17-23-26(32)27-12-15-30(23)13-5-7-20-6-3-4-8-24(20)33-2/h3-10,16,23H,11-15,17-18H2,1-2H3,(H,27,32)(H,28,31)/b7-5+
• InChIKey: AUOVNGCXMCFGKD-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-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]acetamide
• 别名: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.925121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8033364
• LogD (pH = 7.4): 2.2947745
• Log P: 2.30617
• 摩尔折射率: 131.816 cm^3
• 极化性: 49.757027 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -2.5
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7