N-[3-(2-fluorophenyl)propyl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 542139
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)CCC1)CCCC(=O)NCCCc1c(F)cccc1
• Canonical SMILES: O=C(NCCCc1ccccc1F)CCCN1CCCC1=O
• InChI: InChI=1S/C17H23FN2O2/c18-15-8-2-1-6-14(15)7-3-11-19-16(21)9-4-12-20-13-5-10-17(20)22/h1-2,6,8H,3-5,7,9-13H2,(H,19,21)
• InChIKey: QITHXGMVXVVMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-fluorophenyl)propyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[3-(2-fluorophenyl)propyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[3-(2-fluorophenyl)propyl]-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.181906
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6648623
• LogD (pH = 7.4): 1.6648624
• Log P: 1.6648624
• 摩尔折射率: 83.5975 cm^3
• 极化性: 31.94891 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8