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

• ChemBase编号: 386569
• 分子式: C26H29ClN4O4
• 平均质量: 496.98586
• 单一同位素质量: 496.18773311
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1n2c(nc1C)cccc2)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1c(C)nc2n1cccc2)C)c1ccccc1Cl
• InChI: InChI=1S/C26H29ClN4O4/c1-18-21(30-12-7-6-11-22(30)28-18)17-29(2)23(32)15-26(19-9-4-5-10-20(19)27)16-24(33)31(25(26)34)13-8-14-35-3/h4-7,9-12H,8,13-17H2,1-3H3
• InChIKey: ADHQYOVVMQFKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.559093
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.736722
• LogD (pH = 7.4): 1.3849379
• Log P: 1.4069225
• 摩尔折射率: 133.9043 cm^3
• 极化性: 51.100998 Å^3
• 极化表面积: 84.22 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: 0
• Log P: 2.56
• LOG S: -4.46
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8