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

• ChemBase编号: 383216
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(C(C)C)C)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(C(C)C)C)c1ccccc1
• InChI: InChI=1S/C20H28N2O4/c1-15(2)21(3)17(23)13-20(16-9-6-5-7-10-16)14-18(24)22(19(20)25)11-8-12-26-4/h5-7,9-10,15H,8,11-14H2,1-4H3
• InChIKey: BJXZQVJENIADCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methylacetamide
• 别名: N-isopropyl-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.607107
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0141126
• LogD (pH = 7.4): 1.0141127
• Log P: 1.0141127
• 摩尔折射率: 99.3069 cm^3
• 极化性: 38.57398 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 1.68
• LOG S: -3.25
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6