3-(2-fluorophenyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3-phenylpropanamide

• ChemBase编号: 554670
• 分子式: C21H22FN3OS
• 平均质量: 383.4822832
• 单一同位素质量: 383.14676156
• SMILES: c1(n(c(cn1)CNC(=O)CC(c1c(F)cccc1)c1ccccc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C21H22FN3OS/c1-25-16(14-24-21(25)27-2)13-23-20(26)12-18(15-8-4-3-5-9-15)17-10-6-7-11-19(17)22/h3-11,14,18H,12-13H2,1-2H3,(H,23,26)
• InChIKey: PIHJDNXDFXWXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3-phenylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.753593
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0032024
• LogD (pH = 7.4): 4.096607
• Log P: 4.0979686
• 摩尔折射率: 108.1193 cm^3
• 极化性: 41.21683 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.83
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7