2-{3-[2-(2-fluoro-4,5-dimethoxyphenyl)-1H-imidazol-1-yl]phenyl}-N-methylacetamide

• ChemBase编号: 315496
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(c2c(cc(c(c2)OC)OC)F)n(c2cc(CC(=O)NC)ccc2)ccn1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)n1ccnc1c1cc(OC)c(cc1F)OC
• InChI: InChI=1S/C20H20FN3O3/c1-22-19(25)10-13-5-4-6-14(9-13)24-8-7-23-20(24)15-11-17(26-2)18(27-3)12-16(15)21/h4-9,11-12H,10H2,1-3H3,(H,22,25)
• InChIKey: NWZGICDHNSUQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-fluoro-4,5-dimethoxyphenyl)-1H-imidazol-1-yl]phenyl}-N-methylacetamide
• IUPAC传统名: 2-{3-[2-(2-fluoro-4,5-dimethoxyphenyl)imidazol-1-yl]phenyl}-N-methylacetamide
• 别名: 2-{3-[2-(2-fluoro-4,5-dimethoxyphenyl)-1H-imidazol-1-yl]phenyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.952583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4033332
• LogD (pH = 7.4): 2.638727
• Log P: 2.6430218
• 摩尔折射率: 120.2773 cm^3
• 极化性: 39.10424 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.23
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6