2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 393525
• 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)ccc(c2)C
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1cn2c(n1)cc(cc2)C)c1ccccc1C
• InChI: InChI=1S/C26H30N4O4/c1-18-9-11-29-17-20(28-22(29)13-18)16-27-23(31)14-26(21-8-5-4-7-19(21)2)15-24(32)30(25(26)33)10-6-12-34-3/h4-5,7-9,11,13,17H,6,10,12,14-16H2,1-3H3,(H,27,31)
• InChIKey: LMVPRIOGCWHISD-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-({7-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-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.280689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0811217
• LogD (pH = 7.4): 1.6210883
• Log P: 1.636145
• 摩尔折射率: 129.294 cm^3
• 极化性: 49.128178 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: -5.95
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8