N-[(2,4-difluorophenyl)methyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 321654
• 分子式: C23H24F2N2O4
• 平均质量: 430.4444664
• 单一同位素质量: 430.1704137
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(C)cccc1)CC(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NCc1ccc(cc1F)F)c1ccccc1C
• InChI: InChI=1S/C23H24F2N2O4/c1-15-5-3-4-6-18(15)23(13-21(29)27(22(23)30)9-10-31-2)12-20(28)26-14-16-7-8-17(24)11-19(16)25/h3-8,11H,9-10,12-14H2,1-2H3,(H,26,28)
• InChIKey: OTXONNCTTYCHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-(2,4-difluorobenzyl)-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.257998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4803922
• LogD (pH = 7.4): 2.4803922
• Log P: 2.4803922
• 摩尔折射率: 110.464 cm^3
• 极化性: 41.973618 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.96
• LOG S: -5.23
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7