2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 484346
• 分子式: C22H27FN4O4
• 平均质量: 430.4725832
• 单一同位素质量: 430.20163358
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(C(c1nocc1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(C(c1nocc1)C)C)c1ccccc1F)C
• InChI: InChI=1S/C22H27FN4O4/c1-15(18-9-12-31-24-18)26(4)19(28)13-22(16-7-5-6-8-17(16)23)14-20(29)27(21(22)30)11-10-25(2)3/h5-9,12,15H,10-11,13-14H2,1-4H3
• InChIKey: WQTQCAHZWXJGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-[1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.501986
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7670277
• LogD (pH = 7.4): -0.0201715
• Log P: 1.1283466
• 摩尔折射率: 112.4924 cm^3
• 极化性: 42.875294 Å^3
• 极化表面积: 86.96 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: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.16
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 7