3-[2-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]pyrrolidin-2-one

• ChemBase编号: 540436
• 分子式: C14H13ClFN3O2
• 平均质量: 309.7233232
• 单一同位素质量: 309.06803257
• SMILES: n1(c(c2cc(c(c(c2)Cl)OC)F)ncc1)C1C(=O)NCC1
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1nccn1C1CCNC1=O
• InChI: InChI=1S/C14H13ClFN3O2/c1-21-12-9(15)6-8(7-10(12)16)13-17-4-5-19(13)11-2-3-18-14(11)20/h4-7,11H,2-3H2,1H3,(H,18,20)
• InChIKey: VDCQUWLPBUJIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]pyrrolidin-2-one
• IUPAC传统名: 3-[2-(3-chloro-5-fluoro-4-methoxyphenyl)imidazol-1-yl]pyrrolidin-2-one
• 别名: 3-[2-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.214209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1613432
• LogD (pH = 7.4): 1.6712933
• Log P: 1.6874053
• 摩尔折射率: 85.9407 cm^3
• 极化性: 29.41326 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.83
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3