3-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]benzamide

• ChemBase编号: 712591
• 分子式: C18H16FN3O
• 平均质量: 309.3375432
• 单一同位素质量: 309.12774037
• SMILES: c1(n(c2cc(C(=O)N)ccc2)ccn1)c1c(c(c(cc1)C)F)C
• Canonical SMILES: NC(=O)c1cccc(c1)n1ccnc1c1ccc(c(c1C)F)C
• InChI: InChI=1S/C18H16FN3O/c1-11-6-7-15(12(2)16(11)19)18-21-8-9-22(18)14-5-3-4-13(10-14)17(20)23/h3-10H,1-2H3,(H2,20,23)
• InChIKey: KIYZMSSAGAYAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]benzamide
• IUPAC传统名: 3-[2-(3-fluoro-2,4-dimethylphenyl)imidazol-1-yl]benzamide
• 别名: 3-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.819294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3595498
• LogD (pH = 7.4): 3.7709444
• Log P: 3.7813656
• 摩尔折射率: 108.4852 cm^3
• 极化性: 33.689552 Å^3
• 极化表面积: 60.91 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: 2
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.97
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3