2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 462621
• 分子式: C23H28N2O5S
• 平均质量: 444.54382
• 单一同位素质量: 444.17189301
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1sccc1)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1cccs1)C)c1ccccc1OC
• InChI: InChI=1S/C23H28N2O5S/c1-24(16-17-8-6-13-31-17)20(26)14-23(18-9-4-5-10-19(18)30-3)15-21(27)25(22(23)28)11-7-12-29-2/h4-6,8-10,13H,7,11-12,14-16H2,1-3H3
• InChIKey: BLDGMCVZUCPPQO-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-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7204129
• LogD (pH = 7.4): 1.720413
• Log P: 1.720413
• 摩尔折射率: 118.1052 cm^3
• 极化性: 45.687374 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 2.13
• LOG S: -3.67
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8