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

• ChemBase编号: 687047
• 分子式: C23H30N4O4S
• 平均质量: 458.5737
• 单一同位素质量: 458.19877646
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCCSc1nccn1C)c1ccccc1C
• InChI: InChI=1S/C23H30N4O4S/c1-17-7-4-5-8-18(17)23(16-20(29)27(21(23)30)11-6-13-31-3)15-19(28)24-10-14-32-22-25-9-12-26(22)2/h4-5,7-9,12H,6,10-11,13-16H2,1-3H3,(H,24,28)
• InChIKey: NYQUFGHLEPGIFS-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-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.38826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.312543
• LogD (pH = 7.4): 1.4872972
• Log P: 1.4901837
• 摩尔折射率: 124.6599 cm^3
• 极化性: 47.90979 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.84
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 10