N-(4-fluoro-3-methylphenyl)-3-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 746916
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(n(ccn1)CCC(=O)Nc1cc(c(cc1)F)C)c1cc(O)ccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)F)CCn1ccnc1c1cccc(c1)O
• InChI: InChI=1S/C19H18FN3O2/c1-13-11-15(5-6-17(13)20)22-18(25)7-9-23-10-8-21-19(23)14-3-2-4-16(24)12-14/h2-6,8,10-12,24H,7,9H2,1H3,(H,22,25)
• InChIKey: UXQKWHZGUGLOJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.526515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.035016
• LogD (pH = 7.4): 3.5824912
• Log P: 3.605078
• 摩尔折射率: 105.3109 cm^3
• 极化性: 35.747463 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.8
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5