2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[1-(thiophen-2-yl)ethyl]acetamide

• ChemBase编号: 510452
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(C)cccc1)CC(=O)NC(c1sccc1)C
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NC(c1cccs1)C)c1ccccc1C
• InChI: InChI=1S/C22H26N2O4S/c1-15-7-4-5-8-17(15)22(14-20(26)24(21(22)27)10-11-28-3)13-19(25)23-16(2)18-9-6-12-29-18/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,23,25)
• InChIKey: LMHBOCUVQYGNEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.231299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5244448
• LogD (pH = 7.4): 2.5244448
• Log P: 2.5244448
• 摩尔折射率: 111.3399 cm^3
• 极化性: 43.074715 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.09
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7