N-methyl-3-{[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}benzamide

• ChemBase编号: 393127
• 分子式: C22H19N3OS
• 平均质量: 373.47076
• 单一同位素质量: 373.12488324
• SMILES: n1(c(c(nc1)c1ccccc1)c1cscc1)Cc1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)Cn1cnc(c1c1cscc1)c1ccccc1
• InChI: InChI=1S/C22H19N3OS/c1-23-22(26)18-9-5-6-16(12-18)13-25-15-24-20(17-7-3-2-4-8-17)21(25)19-10-11-27-14-19/h2-12,14-15H,13H2,1H3,(H,23,26)
• InChIKey: SWTDANHEIHFZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}benzamide
• IUPAC传统名: N-methyl-3-{[4-phenyl-5-(thiophen-3-yl)imidazol-1-yl]methyl}benzamide
• 别名: N-methyl-3-{[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.873037
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.066454
• LogD (pH = 7.4): 4.254798
• Log P: 4.2579856
• 摩尔折射率: 109.3809 cm^3
• 极化性: 43.77308 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.13
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5