2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 487849
• 分子式: C24H23FN4O4
• 平均质量: 450.4622232
• 单一同位素质量: 450.17033346
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1nocc1)C)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(C(c2nocc2)C)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C24H23FN4O4/c1-16(20-8-10-33-27-20)28(2)21(30)12-24(18-6-3-7-19(25)11-18)13-22(31)29(23(24)32)15-17-5-4-9-26-14-17/h3-11,14,16H,12-13,15H2,1-2H3
• InChIKey: XKMWOLSHFDPCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.562887
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5447242
• LogD (pH = 7.4): 1.6155008
• Log P: 1.6165028
• 摩尔折射率: 116.929 cm^3
• 极化性: 44.51346 Å^3
• 极化表面积: 96.61 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: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.98
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7