2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 686956
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1cn(nc1)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1cnn(c1)c1ccccc1C)c1ccccc1C
• InChI: InChI=1S/C28H32N4O4/c1-20-9-4-6-11-23(20)28(16-26(34)31(27(28)35)13-8-14-36-3)15-25(33)29-17-22-18-30-32(19-22)24-12-7-5-10-21(24)2/h4-7,9-12,18-19H,8,13-17H2,1-3H3,(H,29,33)
• InChIKey: UNKMSNCCWGPKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.387013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8541567
• LogD (pH = 7.4): 2.8541877
• Log P: 2.854188
• 摩尔折射率: 138.2995 cm^3
• 极化性: 53.232693 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.87
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 9