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

• ChemBase编号: 373044
• 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(Cc1cscc1)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1cscc1)C)c1ccccc1OC
• InChI: InChI=1S/C23H28N2O5S/c1-24(15-17-9-12-31-16-17)20(26)13-23(18-7-4-5-8-19(18)30-3)14-21(27)25(22(23)28)10-6-11-29-2/h4-5,7-9,12,16H,6,10-11,13-15H2,1-3H3
• InChIKey: DJAHCDUYDTUWKI-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-3-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(3-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): 1.5879735
• LogD (pH = 7.4): 1.5879735
• Log P: 1.5879735
• 摩尔折射率: 118.3211 cm^3
• 极化性: 45.684772 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: -3.49
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8