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

• ChemBase编号: 633339
• 分子式: C25H36N2O6
• 平均质量: 460.56314
• 单一同位素质量: 460.25733688
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CCC1OCCCC1)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CCC1CCCCO1)C)c1ccccc1OC
• InChI: InChI=1S/C25H36N2O6/c1-26(14-12-19-9-6-7-16-33-19)22(28)17-25(20-10-4-5-11-21(20)32-3)18-23(29)27(24(25)30)13-8-15-31-2/h4-5,10-11,19H,6-9,12-18H2,1-3H3
• InChIKey: XEKKKLPHKZFKBW-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-[2-(oxan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(oxan-2-yl)ethyl]acetamide
• 别名: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.522232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0061758
• LogD (pH = 7.4): 1.0061759
• Log P: 1.0061759
• 摩尔折射率: 124.3238 cm^3
• 极化性: 48.44664 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -4.05
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9