3-(3-fluorophenyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 704332
• 分子式: C18H16FN3O
• 平均质量: 309.3375432
• 单一同位素质量: 309.12774037
• SMILES: n1c([nH]cc1C)CNC(=O)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C18H16FN3O/c1-12-10-20-17(22-12)11-21-18(23)15-6-2-4-13(8-15)14-5-3-7-16(19)9-14/h2-10H,11H2,1H3,(H,20,22)(H,21,23)
• InChIKey: RSTVDRZLXIOEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: 3'-fluoro-N-[(4-methyl-1H-imidazol-2-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.96217
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0157912
• LogD (pH = 7.4): 2.6285772
• Log P: 2.648029
• 摩尔折射率: 86.8716 cm^3
• 极化性: 33.765312 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.65
• LOG S: -3.72
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4