N-{3-[2-(2-chloro-4-hydroxyphenyl)-1H-imidazol-1-yl]-4-fluorophenyl}acetamide

• ChemBase编号: 782959
• 分子式: C17H13ClFN3O2
• 平均质量: 345.7554232
• 单一同位素质量: 345.06803257
• SMILES: c1(n(c2cc(NC(=O)C)ccc2F)ccn1)c1c(cc(cc1)O)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)n1ccnc1c1ccc(cc1Cl)O)F
• InChI: InChI=1S/C17H13ClFN3O2/c1-10(23)21-11-2-5-15(19)16(8-11)22-7-6-20-17(22)13-4-3-12(24)9-14(13)18/h2-9,24H,1H3,(H,21,23)
• InChIKey: CNKAPSWZYDWMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(2-chloro-4-hydroxyphenyl)-1H-imidazol-1-yl]-4-fluorophenyl}acetamide
• IUPAC传统名: N-{3-[2-(2-chloro-4-hydroxyphenyl)imidazol-1-yl]-4-fluorophenyl}acetamide
• 别名: N-{3-[2-(2-chloro-4-hydroxyphenyl)-1H-imidazol-1-yl]-4-fluorophenyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.5233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1154408
• LogD (pH = 7.4): 3.4026833
• Log P: 3.4420722
• 摩尔折射率: 110.9731 cm^3
• 极化性: 34.726963 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3