2-(5-fluoro-2-methylphenyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 396908
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C(=O)(N(CC1NC(=O)CC1)C(C)C)Cc1c(ccc(c1)F)C
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)Cc1cc(F)ccc1C)C(C)C
• InChI: InChI=1S/C17H23FN2O2/c1-11(2)20(10-15-6-7-16(21)19-15)17(22)9-13-8-14(18)5-4-12(13)3/h4-5,8,11,15H,6-7,9-10H2,1-3H3,(H,19,21)
• InChIKey: RTTQEAWSUPLZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.821494
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9895426
• LogD (pH = 7.4): 1.9895426
• Log P: 1.9895427
• 摩尔折射率: 83.3653 cm^3
• 极化性: 31.872784 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.93
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5