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

• ChemBase编号: 539004
• 分子式: C18H16FN3O
• 平均质量: 309.3375432
• 单一同位素质量: 309.12774037
• SMILES: n1(c2c(CNC(=O)c3cc(c(cc3)F)C)cccc2)cncc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C18H16FN3O/c1-13-10-14(6-7-16(13)19)18(23)21-11-15-4-2-3-5-17(15)22-9-8-20-12-22/h2-10,12H,11H2,1H3,(H,21,23)
• InChIKey: ZFCLMYCCVVCSHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.82963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7165072
• LogD (pH = 7.4): 3.1589499
• Log P: 3.191323
• 摩尔折射率: 97.8517 cm^3
• 极化性: 33.092133 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: 3.89
• LOG S: -4.78
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4