2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 382401
• 分子式: C25H27N3O4S2
• 平均质量: 497.62958
• 单一同位素质量: 497.14429836
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1csc(n1)c1cccs1)c1ccccc1C
• InChI: InChI=1S/C25H27N3O4S2/c1-17-7-3-4-8-19(17)25(14-22(30)28(24(25)31)10-6-11-32-2)13-21(29)26-15-18-16-34-23(27-18)20-9-5-12-33-20/h3-5,7-9,12,16H,6,10-11,13-15H2,1-2H3,(H,26,29)
• InChIKey: ZLRCRMHFOFJADI-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-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.057255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7971046
• LogD (pH = 7.4): 2.7971308
• Log P: 2.797131
• 摩尔折射率: 141.5743 cm^3
• 极化性: 51.158604 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.55
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 9