2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(oxolan-3-yl)acetamide

• ChemBase编号: 325458
• 分子式: C20H25FN2O5
• 平均质量: 392.4213032
• 单一同位素质量: 392.17475013
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(C1CCOC1)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(C1COCC1)C)c1ccccc1F
• InChI: InChI=1S/C20H25FN2O5/c1-22(14-7-9-28-13-14)17(24)11-20(15-5-3-4-6-16(15)21)12-18(25)23(19(20)26)8-10-27-2/h3-6,14H,7-13H2,1-2H3
• InChIKey: ASBPRCMHARSDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(oxolan-3-yl)acetamide
• IUPAC传统名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(oxolan-3-yl)acetamide
• 别名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(tetrahydro-3-furanyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22469813
• LogD (pH = 7.4): 0.22469826
• Log P: 0.22469826
• 摩尔折射率: 99.1006 cm^3
• 极化性: 38.30676 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.06
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6