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

• ChemBase编号: 415745
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CC(C)C)C)c1cc(F)ccc1
• Canonical SMILES: CC(CN(C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F)C)C
• InChI: InChI=1S/C18H23FN2O3/c1-12(2)11-20(3)15(22)9-18(10-16(23)21(4)17(18)24)13-6-5-7-14(19)8-13/h5-8,12H,9-11H2,1-4H3
• InChIKey: HVXHOJHJTAVALT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.6342
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6147504
• LogD (pH = 7.4): 1.6147506
• Log P: 1.6147506
• 摩尔折射率: 88.1912 cm^3
• 极化性: 33.891804 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.6
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4