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

• ChemBase编号: 702739
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(C(C)C)CCOC)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(C(C)C)CCOC)c1ccccc1C
• InChI: InChI=1S/C23H34N2O5/c1-17(2)24(12-14-30-5)20(26)15-23(19-10-7-6-9-18(19)3)16-21(27)25(22(23)28)11-8-13-29-4/h6-7,9-10,17H,8,11-16H2,1-5H3
• InChIKey: LPBUEVFVMAREQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-(2-methoxyethyl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-isopropyl-N-(2-methoxyethyl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.598537
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4805584
• LogD (pH = 7.4): 1.4805585
• Log P: 1.4805585
• 摩尔折射率: 115.3916 cm^3
• 极化性: 44.72117 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.69
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8