[(1-methyl-1H-imidazol-2-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine

• ChemBase编号: 579650
• 分子式: C16H23N3S
• 平均质量: 289.43892
• 单一同位素质量: 289.16126875
• SMILES: c1(n(ccn1)C)CN(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(Cc1nccn1C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H23N3S/c1-4-10-19(13-16-17-9-11-18(16)2)12-14-5-7-15(20-3)8-6-14/h5-9,11H,4,10,12-13H2,1-3H3
• InChIKey: FKQISPFTRKGXQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine
• IUPAC传统名: [(1-methylimidazol-2-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(methylthio)benzyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6271149
• LogD (pH = 7.4): 3.0689945
• Log P: 3.3250356
• 摩尔折射率: 88.4233 cm^3
• 极化性: 34.13565 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.21
• LOG S: -3.04
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7