1-{2-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 752377
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(c2c(c(c(cc2)C)F)C)n(ccn1)CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCn1ccnc1c1ccc(c(c1C)F)C
• InChI: InChI=1S/C17H20FN3O/c1-12-5-6-14(13(2)16(12)18)17-19-7-9-21(17)11-10-20-8-3-4-15(20)22/h5-7,9H,3-4,8,10-11H2,1-2H3
• InChIKey: LSAFJXKISICTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[2-(3-fluoro-2,4-dimethylphenyl)imidazol-1-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1578712
• LogD (pH = 7.4): 2.7246041
• Log P: 2.7453086
• 摩尔折射率: 94.4955 cm^3
• 极化性: 32.12064 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4