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

• ChemBase编号: 542258
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1n2c(nc1C)cccc2)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1c(C)nc2n1cccc2)C)c1ccccc1OC
• InChI: InChI=1S/C27H32N4O5/c1-19-21(30-13-8-7-12-23(30)28-19)18-29(2)24(32)16-27(20-10-5-6-11-22(20)36-4)17-25(33)31(26(27)34)14-9-15-35-3/h5-8,10-13H,9,14-18H2,1-4H3
• InChIKey: AOAMYJKZNIAMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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: 18.522226
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.024993943
• LogD (pH = 7.4): 0.62322193
• Log P: 0.64520645
• 摩尔折射率: 135.5627 cm^3
• 极化性: 51.736523 Å^3
• 极化表面积: 93.45 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: 7
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.83
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8