3-fluoro-4-methoxy-N-{2-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}benzamide

• ChemBase编号: 564357
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1(c(ncc1)C)Cc1c(NC(=O)c2cc(c(cc2)OC)F)cccc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)Nc1ccccc1Cn1ccnc1C
• InChI: InChI=1S/C19H18FN3O2/c1-13-21-9-10-23(13)12-15-5-3-4-6-17(15)22-19(24)14-7-8-18(25-2)16(20)11-14/h3-11H,12H2,1-2H3,(H,22,24)
• InChIKey: AJGGYHISWDKRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methoxy-N-{2-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}benzamide
• IUPAC传统名: 3-fluoro-4-methoxy-N-{2-[(2-methylimidazol-1-yl)methyl]phenyl}benzamide
• 别名: 3-fluoro-4-methoxy-N-{2-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.860551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9949955
• LogD (pH = 7.4): 2.7724547
• Log P: 3.0029051
• 摩尔折射率: 95.1759 cm^3
• 极化性: 35.054607 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: 2.16
• LOG S: -3.52
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5