2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 361032
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1cn2c(n1)cccc2C)c1ccccc1C
• InChI: InChI=1S/C26H30N4O4/c1-18-8-4-5-10-21(18)26(15-24(32)29(25(26)33)12-7-13-34-3)14-23(31)27-16-20-17-30-19(2)9-6-11-22(30)28-20/h4-6,8-11,17H,7,12-16H2,1-3H3,(H,27,31)
• InChIKey: XLSVHSOEILFYBA-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-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.279713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7552652
• LogD (pH = 7.4): 1.3066049
• Log P: 1.3222849
• 摩尔折射率: 129.4025 cm^3
• 极化性: 49.128002 Å^3
• 极化表面积: 93.01 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: 2.39
• LOG S: -5.85
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8