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

• ChemBase编号: 841825
• 分子式: C25H29FN2O4
• 平均质量: 440.5071632
• 单一同位素质量: 440.21113564
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1cc(F)ccc1C)c1ccccc1C
• InChI: InChI=1S/C25H29FN2O4/c1-17-9-10-20(26)13-19(17)16-27-22(29)14-25(21-8-5-4-7-18(21)2)15-23(30)28(24(25)31)11-6-12-32-3/h4-5,7-10,13H,6,11-12,14-16H2,1-3H3,(H,27,29)
• InChIKey: CKIYCQIAQLWAHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.882107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9110715
• LogD (pH = 7.4): 2.9110715
• Log P: 2.9110715
• 摩尔折射率: 120.1542 cm^3
• 极化性: 45.83854 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.87
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8