4-fluoro-N-{2-[2-(3-hydroxy-4-methoxyphenyl)-1H-imidazol-1-yl]ethyl}benzamide

• ChemBase编号: 676743
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(n(ccn1)CCNC(=O)c1ccc(cc1)F)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)c1nccn1CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O3/c1-26-17-7-4-14(12-16(17)24)18-21-8-10-23(18)11-9-22-19(25)13-2-5-15(20)6-3-13/h2-8,10,12,24H,9,11H2,1H3,(H,22,25)
• InChIKey: HIIBQORHAUPQFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.482771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0625463
• LogD (pH = 7.4): 2.6354225
• Log P: 2.6607246
• 摩尔折射率: 105.7357 cm^3
• 极化性: 36.31426 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.17
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6