3-(2-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 747958
• 分子式: C18H16FN3O
• 平均质量: 309.3375432
• 单一同位素质量: 309.12774037
• SMILES: c1(n(ccn1)C)CNC(=O)c1cc(c2c(F)cccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1F)NCc1nccn1C
• InChI: InChI=1S/C18H16FN3O/c1-22-10-9-20-17(22)12-21-18(23)14-6-4-5-13(11-14)15-7-2-3-8-16(15)19/h2-11H,12H2,1H3,(H,21,23)
• InChIKey: SOPRUSGYWFNJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: 2'-fluoro-N-[(1-methyl-1H-imidazol-2-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.917055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.18848
• LogD (pH = 7.4): 2.7224364
• Log P: 2.740335
• 摩尔折射率: 87.1768 cm^3
• 极化性: 33.76454 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.95
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4