N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 450340
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: C(=O)(NC(c1cc(c(cc1)O)F)C)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C18H16FN3O2/c1-11(12-5-6-16(23)15(19)10-12)22-18(24)14-4-2-3-13(9-14)17-20-7-8-21-17/h2-11,23H,1H3,(H,20,21)(H,22,24)
• InChIKey: MKPSUHHHSYOEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(1H-imidazol-2-yl)benzamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.398497
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2691193
• LogD (pH = 7.4): 2.8640397
• Log P: 2.9340472
• 摩尔折射率: 99.3182 cm^3
• 极化性: 33.777405 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.72
• LOG S: -3.31
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4