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

• ChemBase编号: 438867
• 分子式: C24H30N2O5S
• 平均质量: 458.5704
• 单一同位素质量: 458.18754307
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(C(c1sccc1)C)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(C(c1cccs1)C)C)c1ccccc1OC
• InChI: InChI=1S/C24H30N2O5S/c1-17(20-11-7-14-32-20)25(2)21(27)15-24(18-9-5-6-10-19(18)31-4)16-22(28)26(23(24)29)12-8-13-30-3/h5-7,9-11,14,17H,8,12-13,15-16H2,1-4H3
• InChIKey: KSPONZQONRNNPA-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-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide
• 别名: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[1-(2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.52222
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.136988
• LogD (pH = 7.4): 2.136988
• Log P: 2.136988
• 摩尔折射率: 122.524 cm^3
• 极化性: 47.52164 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: 2.44
• LOG S: -3.99
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8