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

• ChemBase编号: 523114
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(C(C)C)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(C(C)C)C)c1ccccc1OC
• InChI: InChI=1S/C21H30N2O5/c1-15(2)22(3)18(24)13-21(16-9-6-7-10-17(16)28-5)14-19(25)23(20(21)26)11-8-12-27-4/h6-7,9-10,15H,8,11-14H2,1-5H3
• InChIKey: IUJBIGXIAYBEKK-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-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-isopropyl-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

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): 0.8564413
• LogD (pH = 7.4): 0.85644144
• Log P: 0.85644144
• 摩尔折射率: 105.7701 cm^3
• 极化性: 41.10771 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.01
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6