4-[4-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 429437
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1c[nH]c(n1)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C17H20FN3O2/c1-10(2)21-9-11(6-16(21)22)17-19-8-15(20-17)13-5-4-12(23-3)7-14(13)18/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,19,20)
• InChIKey: BXHNHFWNPTWWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-isopropylpyrrolidin-2-one
• 别名: 4-[4-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.637488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8096054
• LogD (pH = 7.4): 2.0120308
• Log P: 2.0153942
• 摩尔折射率: 84.6615 cm^3
• 极化性: 33.63778 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.89
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4