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

• ChemBase编号: 624045
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(c2c(C(=O)NC(c3cc(c(cc3)O)F)C)cccc2)n(ccn1)C
• Canonical SMILES: CC(c1ccc(c(c1)F)O)NC(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C19H18FN3O2/c1-12(13-7-8-17(24)16(20)11-13)22-19(25)15-6-4-3-5-14(15)18-21-9-10-23(18)2/h3-12,24H,1-2H3,(H,22,25)
• InChIKey: OLJVHIJKOVNWTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.396838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.664519
• LogD (pH = 7.4): 3.1021888
• Log P: 3.1577232
• 摩尔折射率: 104.2149 cm^3
• 极化性: 35.540676 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 1.52
• LOG S: -2.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4