{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase编号: 639528
• 分子式: C22H22N4S
• 平均质量: 374.50188
• 单一同位素质量: 374.15651772
• SMILES: n1(c(ncc1)C)c1c(CNCc2sc(nc2)c2c(C)cccc2)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CNCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H22N4S/c1-16-7-3-5-9-20(16)22-25-15-19(27-22)14-23-13-18-8-4-6-10-21(18)26-12-11-24-17(26)2/h3-12,15,23H,13-14H2,1-2H3
• InChIKey: QMFSFWYSGUDYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC传统名: {[2-(2-methylimidazol-1-yl)phenyl]methyl}({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• 别名: 1-[2-(2-methyl-1H-imidazol-1-yl)phenyl]-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7766495
• LogD (pH = 7.4): 3.27633
• Log P: 4.4717207
• 摩尔折射率: 131.443 cm^3
• 极化性: 43.840534 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.95
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6