N-{3-[2-(2-fluoro-4-methylphenyl)-1H-imidazol-1-yl]-4-methoxyphenyl}acetamide

• ChemBase编号: 530848
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(n(c2cc(NC(=O)C)ccc2OC)ccn1)c1c(cc(cc1)C)F
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1ccc(cc1F)C)NC(=O)C
• InChI: InChI=1S/C19H18FN3O2/c1-12-4-6-15(16(20)10-12)19-21-8-9-23(19)17-11-14(22-13(2)24)5-7-18(17)25-3/h4-11H,1-3H3,(H,22,24)
• InChIKey: XBPYCKKQCAUDKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.770463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.254175
• LogD (pH = 7.4): 3.4929612
• Log P: 3.497343
• 摩尔折射率: 115.6918 cm^3
• 极化性: 36.497314 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.39
• LOG S: -4.57
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4