3-{[2-(2-fluoro-5-methoxyphenyl)-1H-imidazol-1-yl]methyl}-N-methylbenzamide

• ChemBase编号: 313722
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(c2c(ccc(c2)OC)F)n(Cc2cc(C(=O)NC)ccc2)ccn1
• Canonical SMILES: CNC(=O)c1cccc(c1)Cn1ccnc1c1cc(OC)ccc1F
• InChI: InChI=1S/C19H18FN3O2/c1-21-19(24)14-5-3-4-13(10-14)12-23-9-8-22-18(23)16-11-15(25-2)6-7-17(16)20/h3-11H,12H2,1-2H3,(H,21,24)
• InChIKey: FVVMLJZJMJPSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-fluoro-5-methoxyphenyl)-1H-imidazol-1-yl]methyl}-N-methylbenzamide
• IUPAC传统名: 3-{[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl}-N-methylbenzamide
• 别名: 3-{[2-(2-fluoro-5-methoxyphenyl)-1H-imidazol-1-yl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.873006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5400066
• LogD (pH = 7.4): 2.8795803
• Log P: 2.8870423
• 摩尔折射率: 104.2784 cm^3
• 极化性: 35.61564 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.2
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5