2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 857476
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(C)cccc1)CC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NCc1cccc(c1)n1cccn1)c1ccccc1C
• InChI: InChI=1S/C26H28N4O4/c1-19-7-3-4-10-22(19)26(17-24(32)29(25(26)33)13-14-34-2)16-23(31)27-18-20-8-5-9-21(15-20)30-12-6-11-28-30/h3-12,15H,13-14,16-18H2,1-2H3,(H,27,31)
• InChIKey: GLKPZBAVNHWFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.404669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2807498
• LogD (pH = 7.4): 2.2808063
• Log P: 2.280807
• 摩尔折射率: 128.3929 cm^3
• 极化性: 49.62885 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.84
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8