N-cyclohexyl-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 358349
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(C1CCCCC1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(C2CCCCC2)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C20H25FN2O3/c1-22(16-9-4-3-5-10-16)17(24)12-20(13-18(25)23(2)19(20)26)14-7-6-8-15(21)11-14/h6-8,11,16H,3-5,9-10,12-13H2,1-2H3
• InChIKey: UEWNRVHQJPJFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-cyclohexyl-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-cyclohexyl-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.634193
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1697178
• LogD (pH = 7.4): 2.169718
• Log P: 2.169718
• 摩尔折射率: 95.4612 cm^3
• 极化性: 36.839935 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.39
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4