2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 329134
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1nccs1)C)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C26H27N3O3S/c1-18-9-7-8-12-21(18)26(15-22(30)28(3)19(2)24-27-13-14-33-24)16-23(31)29(25(26)32)17-20-10-5-4-6-11-20/h4-14,19H,15-17H2,1-3H3
• InChIKey: JRPSBNQCJVVZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.558117
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4906693
• LogD (pH = 7.4): 3.4908345
• Log P: 3.4908366
• 摩尔折射率: 127.5263 cm^3
• 极化性: 49.232857 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.25
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7