N-(2-fluoro-4-methylphenyl)-2-{[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]formamido}acetamide

• ChemBase编号: 332038
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(=O)CC(C(=O)NCC(=O)Nc2c(cc(cc2)C)F)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCC(=O)Nc1ccc(cc1F)C)C
• InChI: InChI=1S/C18H24FN3O3/c1-11(2)9-22-10-13(7-17(22)24)18(25)20-8-16(23)21-15-5-4-12(3)6-14(15)19/h4-6,11,13H,7-10H2,1-3H3,(H,20,25)(H,21,23)
• InChIKey: BSQMDOVPLPXUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-{[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]formamido}acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-{[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]formamido}acetamide
• 别名: N-{2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}-1-isobutyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.590823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2521635
• LogD (pH = 7.4): 1.2521377
• Log P: 1.2521639
• 摩尔折射率: 93.3231 cm^3
• 极化性: 34.9657 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.15
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6