2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide

• ChemBase编号: 320498
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)CC1N(Cc2c(OCC)cccc2)CCNC1=O)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C26H32N4O3/c1-4-33-24-12-8-5-9-19(24)16-30-14-13-27-26(32)23(30)15-25(31)29(3)17-22-18(2)20-10-6-7-11-21(20)28-22/h5-12,23,28H,4,13-17H2,1-3H3,(H,27,32)
• InChIKey: BOKNBWYHIVHFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.205199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.955489
• LogD (pH = 7.4): 2.6392295
• Log P: 2.6609905
• 摩尔折射率: 129.4097 cm^3
• 极化性: 51.038883 Å^3
• 极化表面积: 77.67 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: 3.89
• LOG S: -3.8
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6